data_MCK41

_audit_creation_date             19-02-18
_audit_creation_method           'STOE X-RED'
_audit_author_name               'J. Richter'
_audit_contact_author            'J. Richter'
_audit_contact_author_address 
;
   STOE & CIE GmbH
   Hilpertstr. 10
   D-64295 Darmstadt
   Germany
;
_audit_contact_author_email      richter@stoe.com
_audit_contact_author_fax        '+49 6151 988788'  
_audit_contact_author_phone      '+49 6151 988720'

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_publication_material  ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'Pb Cl2'
_chemical_formula_weight         278.11
_chemical_melting_point          ?
_chemical_compound_source        ?

_cell_length_a                   4.5292(3)
_cell_length_b                   7.6110(7)
_cell_length_c                   9.0384(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     311.57(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    0
_cell_measurement_reflns_used    5752
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.06

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_Int_Tables_number      62
loop_
    _symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'

_exptl_crystal_description       'plate'
_exptl_crystal_colour            'colorless'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    5.929
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    30.29
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.0754
_exptl_absorpt_correction_T_max  0.6164
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
  30  -7   8  0.0434
   9  30 -11  0.0545
   3   0  30  0.0109
  22 -30   6  0.0291
   2  -2 -30  0.0085
   1  30  -1  0.0510
   0   0  30  0.0076
   0  -5  30  0.0144
 -30   1   4  0.0494
 -19  30  -1  0.0243
  -3 -30   0  0.0539
   0   0 -30  0.0072

_diffrn_measurement_device         '2-circle goniometer'
_diffrn_measurement_device_type    'STOE IPDS 2'
_diffrn_detector                   'image plate (34 cm diameter)'
_diffrn_detector_type              'STOE'
_diffrn_detector_area_resol_mean   6.67
_diffrn_source           'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage             55
_diffrn_source_current             30
_diffrn_source_power               1.65
_diffrn_radiation_type             'Ag K\a'
_diffrn_radiation_wavelength       0.56087
_diffrn_radiation_monochromator    'plane graphite'
_diffrn_radiation_polarisn_norm    0
_diffrn_radiation_collimation      '0.5 mm diameter, multiple pinhole'
_diffrn_ambient_temperature        0
_diffrn_measurement_method         'rotation method'
_diffrn_measurement_details
; 360 frames, detector distance = 140 mm
;
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measured_fraction_theta_full 1.000

_diffrn_reflns_number             3974
_diffrn_reflns_theta_min          1.78
_diffrn_reflns_theta_max          20.00
_diffrn_reflns_theta_full         20.00
_diffrn_reflns_av_unetI/netI      0.0465
_diffrn_reflns_av_R_equivalents   0.0587
_diffrn_reflns_limit_h_min        -5
_diffrn_reflns_limit_h_max        5
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        11

_reflns_number_total              319
_reflns_number_gt                 195
_reflns_threshold_expression      'I>4u(I)'
_reflns_d_resolution_high         0.820
_reflns_d_resolution_low          9.038
_reflns_special_details           'Friedel pairs have been merged'
_reflns_limit_h_min               0
_reflns_limit_h_max               5
_reflns_limit_k_min               0
_reflns_limit_k_max               9
_reflns_limit_l_min               0
_reflns_limit_l_max               10
