Phosphonium-Templated Iodoplumbates.
Omahen, Emily H.; Binder, Justin F.; Jacobs, Brad F.; Swidan, Ala'aeddeen; Macdonald, Charles L. B.; ACS omega 3 (2018) 17077–17082; doi:10.1021/acsomega.8b02240

data_4516157
_publ_section_title
;
 Phosphonium-Templated Iodoplumbates.
;
_journal_issue                   12
_journal_name_full               'ACS omega'
_journal_page_first              17077
_journal_page_last               17082
_journal_paper_doi               10.1021/acsomega.8b02240
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C19 H18 P,2 I3 Pb, 0.5(C2 H3 N)'
_chemical_formula_sum            'C40 H39 I6 N P2 Pb2'
_chemical_formula_weight         1771.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 110.037(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.560(2)
_cell_length_b                   13.0686(11)
_cell_length_c                   16.1499(14)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.97
_cell_volume                     4869.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76614
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.260
_diffrn_reflns_theta_min         2.966
_exptl_absorpt_coefficient_mu    10.802
_exptl_absorpt_correction_T_max  0.006
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2016'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.470
_refine_diff_density_max         2.496
_refine_diff_density_min         -4.190
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         9334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+71.1445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7828
_reflns_number_total             9334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b02240_si_005.cif
_cod_data_source_block           mo_eo78_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4516157
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.069
_shelx_estimated_absorpt_t_max   0.081
_shelx_res_checksum              47950
_shelx_hkl_checksum              38996