Synthesis and Modular Structural Architectures of Mineralogically Inspired Novel Complex Pb Oxyhalides
Oleg I. Siidra; Diana O. Zinyakhina; Anastasiya I. Zadoya; Sergey V. Krivovichev; Rick W. Turner; Inorganic Chemistry 52 (2013) 12799–12805; doi:10.1021/ic402066h

data_4336644
_publ_section_title
;
 Synthesis and Modular Structural Architectures of Mineralogically
 Inspired Novel Complex Pb Oxyhalides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12799
_journal_page_last               12805
_journal_paper_doi               10.1021/ic402066h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Br0.17 I1.67 O3.17 Pb3.83'
_chemical_formula_weight         1069.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_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            12
_cell_length_a                   11.0697(11)
_cell_length_b                   15.5603(14)
_cell_length_c                   16.1335(16)
_cell_measurement_temperature    296(2)
_cell_volume                     2779.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15523
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    75.684
_exptl_crystal_density_diffrn    7.670
_exptl_crystal_F_000             5206
_refine_diff_density_max         3.139
_refine_diff_density_min         -5.696
_refine_diff_density_rms         0.792
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.407(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5087
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0348P)^2^+40.2248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                4579
_reflns_number_total             5087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402066h_si_001_2.cif
_cod_data_source_block           '[O16Pb22][OPb](OH)I10(I,Br)(H2O)_(compound_2)'
_cod_database_code               4336644