A Methylviologen Lead(II) Iodide: Novel [PbI3-]∞Chains with Mixed Octahedral and Trigonal Prismatic Coordination
Zhongjia Tang; Arnold M. Guloy; Journal of the American Chemical Society 121 (1999) 452–453; doi:10.1021/ja982702i

data_4116278
_publ_section_title
;
 A Methylviologen Lead(II) Iodide: Novel [PbI3-]\\infty Chains with Mixed
 Octahedral and Trigonal Prismatic Coordination
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              452
_journal_page_last               453
_journal_paper_doi               10.1021/ja982702i
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C12 H14 I6 N2 Pb2'
_chemical_formula_weight         1362.03
_chemical_name_systematic        'methylviologen lead(II) iodide'
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                79.96
_cell_angle_beta                 79.96
_cell_angle_gamma                79.96
_cell_formula_units_Z            3
_cell_length_a                   12.3729(4)
_cell_length_b                   12.3729(4)
_cell_length_c                   12.3729(4)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28
_cell_volume                     1816.23(10)
_computing_cell_refinement       'Siemens SMART Software (Siemens,1996)'
_computing_data_collection       'Siemens SMART Software (Siemens,1996)'
_computing_data_reduction        'Siemens SMART Software (Siemens,1996)'
_computing_structure_refinement  'SHELXS-86 (Sheldrick,1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick,1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            20695
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    21.534
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   PSI
_exptl_crystal_colour            'bright red'
_exptl_crystal_density_diffrn    3.736
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.119
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.261
_refine_ls_extinction_coef       0.00060(5)
_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_all   1.174
_refine_ls_goodness_of_fit_obs   1.185
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_restrained_S_obs      1.196
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+80.7458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0988
_refine_ls_wR_factor_obs         0.0951
_reflns_number_observed          1697
_reflns_number_total             20695
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ja982702i.cif
_cod_data_source_block           MVPbI3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+80.7458P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+80.7458P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1816.20(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4116278