On the symmetry of wulfenite (Pb[MoO~4~]) from Mežica (Slovenia)
Cora, Ildikó; Czugler, Mátyás; Dódony, István; Rečnik, Aleksander; Acta Crystallographica Section C 67 (2011) i33–i35; doi:10.1107/S0108270111015769

data_2018107
_publ_section_title
;
 On the symmetry of wulfenite (Pb[MoO~4~]) from Me\<zica (Slovenia)
;
_journal_coeditor_code           KU3043
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i33
_journal_page_last               i35
_journal_paper_doi               10.1107/S0108270111015769
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Pb0.94 Mo0.06 [Mo O4]'
_chemical_formula_moiety         'Pb3.76 Mo4.24 O16'
_chemical_formula_sum            'Mo4.24 O16 Pb3.76'
_chemical_formula_weight         360.42
_chemical_name_common            Wulfenite
_chemical_name_systematic
;
lead(II) molybdate(VI)
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.4420(10)
_cell_length_b                   5.4420(10)
_cell_length_c                   12.1177(14)
_cell_measurement_reflns_used    2580
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      45.27
_cell_measurement_theta_min      3.36
_cell_volume                     358.87(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6322
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    47.589
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.86
_refine_ls_abs_structure_details 'Flack (1983), <b>???? Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.50(6)
_refine_ls_extinction_coef       0.0140(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0244P)^2^+3.4520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                333
_reflns_number_total             335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3043.cif
_cod_data_source_block           I
_cod_original_cell_volume        358.87(5)
_cod_database_code               2018107
_cod_database_fobs_code          2018107