A naturally-occurring new lead-based halocuprate(I)
Welch, Mark D.; Rumsey, Michael S.; Kleppe, Annette K.; Journal of Solid State Chemistry 238 (2016) 9–14; doi:10.1016/j.jssc.2016.03.005

data_1561470
_publ_section_title
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 A naturally-occurring new lead-based halocuprate(I)
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              9
_journal_page_last               14
_journal_paper_doi               10.1016/j.jssc.2016.03.005
_journal_volume                  238
_journal_year                    2016
_chemical_formula_moiety         Pb2Cu(OH)2I3
_chemical_formula_sum            'Cu H2 I3 O2 Pb2'
_chemical_formula_weight         894.66
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           Fddd
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   16.7082(9)
_cell_length_b                   20.8465(15)
_cell_length_c                   21.0159(14)
_cell_measurement_reflns_used    3089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.1133
_cell_measurement_theta_min      3.1089
_cell_volume                     7320.0(8)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_molecular_graphics    Crystalmaker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur EOS detector Agilent Technologies'
_diffrn_measurement_method       '1K CCD-based area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13405
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         3.12
_diffrn_standards_interval_count '120 min'
_exptl_absorpt_coefficient_mu    49.065
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Multiscan ABSPACK'
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    6.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             11776
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                1368
_reflns_number_total             1809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-238-9.cif
_cod_data_source_block           shelxl1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_formula_sum        'Cu I3 O2 H2 Pb2'
_cod_database_code               1561470