<i>catena</i>-Poly[[[diiodidocadmium(II)]-μ-1-(4-pyridylmethyl)-1<i>H</i>-benzimidazole] methanol hemisolvate]
Wang, Jun-Jie; Yan, Li-Fan; Hu, Tong-Liang; Acta Crystallographica Section E 64 (2008) m200–m200; doi:10.1107/S1600536807061302

data_2217321
_publ_section_title
;<i>catena</i>-Poly[[[diiodidocadmium(II)]-\m-1-(4-pyridylmethyl)-1<i>H</i>-benzimidazole]
 methanol hemisolvate]
;
_journal_coeditor_code           SQ2002
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m200
_journal_page_last               m200
_journal_paper_doi               10.1107/S1600536807061302
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd I2 (C13 H11 N3)] , 0.5C H4 O'
_chemical_formula_moiety         'C13 H11 Cd I2 N3 , 0.5C H4 O'
_chemical_formula_sum            'C13.5 H13 Cd I2 N3 O0.5'
_chemical_formula_weight         591.47
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diiodidocadmium(II)]-\m-1-(4-pyridylmethyl)-
1<i>H</i>-benzimidazole] methanol hemisolvate]
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 117.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.469(4)
_cell_length_b                   12.913(3)
_cell_length_c                   16.814(3)
_cell_measurement_reflns_used    9593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0232
_cell_measurement_theta_min      2.7328
_cell_volume                     3362.5(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33513
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.967
_exptl_absorpt_correction_T_max  0.8261
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.811
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0176P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                5155
_reflns_number_total             5901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq2002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3362.6(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13.5 H13 Cd1 I2 N3 O0.5'
_cod_database_code               2217321
_cod_database_fobs_code          2217321