Hydrocerussite-related minerals and materials: structural principles, chemical variations and infrared spectroscopy
Siidra, Oleg; Nekrasova, Diana; Depmeier, Wulf; Chukanov, Nikita; Zaitsev, Anatoly; Turner, Rick; Acta Crystallographica Section B 74 (2018) –; doi:10.1107/S2052520618000768

data_2108232
_publ_section_title
;
 Hydrocerussite-related minerals and materials: structural principles,
 chemical variations and infrared spectroscopy
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520618000768
_journal_volume                  74
_journal_year                    2018
_chemical_formula_sum            'C0.67 H0.67 O2.67 Pb'
_chemical_formula_weight         258.54
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_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
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_cell_length_c                   23.636(15)
_cell_measurement_reflns_used    688
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.963
_cell_measurement_theta_min      2.585
_cell_volume                     565.7(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX 2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            1742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.963
_diffrn_reflns_theta_min         2.585
_exptl_absorpt_coefficient_mu    66.807
_exptl_crystal_density_diffrn    6.830
_exptl_crystal_description       plate
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.230
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       0.00031(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+6.2516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                178
_reflns_number_total             203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ps5067sup1.cif
_cod_data_source_block           synthetic
_cod_original_cell_volume        565.7(8)
_cod_database_code               2108232
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44192
_shelx_hkl_checksum              85800
_cod_database_fobs_code 2108232