Two new oxyiodoplumbates: the unique 3-D hybrid oxyiodoplumbate based on neutral 2-D [Pb<sub>2</sub>I<sub>4</sub>]<sub>n</sub> layers.
Xiao, Hong; Zhou, Jian; Hu, Feilong; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8442–8447; doi:10.1039/c8dt01927d

data_7046538
_publ_section_title
;
 Two new oxyiodoplumbates: the unique 3-D hybrid oxyiodoplumbate based on
 neutral 2-D [Pb<sub>2</sub>I<sub>4</sub>]<sub>n</sub> layers.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8442
_journal_page_last               8447
_journal_paper_doi               10.1039/c8dt01927d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C4 H8 I4 O4 Pb4'
_chemical_formula_sum            'C4 H8 I4 O4 Pb4'
_chemical_formula_weight         1456.50
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-10 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.374(7)
_cell_length_b                   13.721(9)
_cell_length_c                   13.498(10)
_cell_measurement_reflns_used    38875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.93
_cell_volume                     1726(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38875
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    46.047
_exptl_absorpt_correction_T_max  0.1687
_exptl_absorpt_correction_T_min  0.0808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.165
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       0.00049(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         4107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0188P)^2^+18.3485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                3484
_reflns_number_total             4107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01927d2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7046538.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7046538