Poly[[{μ~2~-3-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzoato}cadmium(II)] 0.1-hydrate]
Duan, Li; Wu, Xiang-Wen; Ma, Jian-Ping; Acta Crystallographica Section E 66 (2010) m530–; doi:10.1107/S1600536810013292

data_2226021
_publ_section_title
;
 Poly[[{\m~2~-3-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzoato}cadmium(II)]
 0.1-hydrate]
;
_journal_coeditor_code           XU2743
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m530
_journal_paper_doi               10.1107/S1600536810013292
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C15 H11 N2 O2)2], 0.1H2 O'
_chemical_formula_moiety         'C30 H22 Cd N4 O4, 0.1(H2 O)'
_chemical_formula_sum            'C30 H22.2 Cd N4 O4.1'
_chemical_formula_weight         616.72
_chemical_name_systematic
;
Poly[[{\m~2~-3-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzoato}cadmium(II)]
0.10-hydrate]
;
_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                 95.007(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7770(18)
_cell_length_b                   10.8304(15)
_cell_length_c                   18.522(3)
_cell_measurement_reflns_used    7057
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.210
_cell_measurement_theta_min      2.207
_cell_volume                     2553.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13062
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.9163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                4031
_reflns_number_total             4754
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu2743.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 
;
_cod_original_cell_volume        2553.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226021
_cod_database_fobs_code          2226021