<i>catena</i>-Poly[[[3,7-bis(dimethylamino)phenothiazonium] lead(II)-tri-μ-iodo] <i>N</i>,<i>N</i>'-dimethylformamide]
Ming-Tian Li; Qin-Ling Liao; Xu-Cheng Fu; Cheng-Gang Wang; Acta Crystallographica Section E 61 (2005) m1396–m1397; doi:10.1107/S1600536805019331

data_2206153
_publ_section_title
;
 <i>catena</i>-Poly[[[3,7-bis(dimethylamino)phenothiazonium]
 lead(II)-tri-\m-iodo] <i>N</i>,<i>N</i>'-dimethylformamide]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1396
_journal_page_last               m1397
_journal_paper_doi               10.1107/S1600536805019331
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C16 H18 N3 O S) [Pb I3], C3 H7 N O'
_chemical_formula_moiety         'C16 H18 N3 S +, I3 Pb -, C3 H7 N O'
_chemical_formula_sum            'C19 H25 I3 N4 O Pb S'
_chemical_formula_weight         945.38
_chemical_name_common            (MB)[PbI~3~].DMF
_chemical_name_systematic
;
catena-Poly[[[3,7-bis(dimethylamino)phenazathionium] lead(II)-tri-\m-iodo]
N,N'-dimethylformamide]
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 101.163(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.458(7)
_cell_length_b                   13.923(4)
_cell_length_c                   8.228(2)
_cell_measurement_reflns_used    4580
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.90
_cell_volume                     2636.5(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14424
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.008
_exptl_absorpt_correction_T_max  0.368
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.723
_refine_ls_abs_structure_details 'Flack (1983); 2937 Friedel pairs'
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0084P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                4912
_reflns_number_total             6078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6594.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2206153
_cod_database_fobs_code          2206153