<i>catena</i>-Poly[[[1,2-bis(benzimidazol-2-yl)ethane]cadmium(II)]-μ-sebacato]
Zhou, Yan-Ling; Liang, Hong; Zeng, Ming-Hua; Acta Crystallographica Section E 66 (2010) m405–; doi:10.1107/S1600536810005714

data_2225688
_publ_section_title
;
 <i>catena</i>-Poly[[[1,2-bis(benzimidazol-2-yl)ethane]cadmium(II)]-\m-sebacato]
;
_journal_coeditor_code           SI2241
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m405
_journal_paper_doi               10.1107/S1600536810005714
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C10 H16 O4) (C16 H14 N4)]'
_chemical_formula_moiety         'C26 H30 Cd N4 O4'
_chemical_formula_sum            'C26 H30 Cd N4 O4'
_chemical_formula_weight         574.95
_chemical_name_systematic
;
<i>catena</i>-Poly[[[1,2-bis(benzimidazol-2-yl)ethane]cadmium(II)]-
\m-sebacato]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.851(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7554(14)
_cell_length_b                   15.674(3)
_cell_length_c                   18.455(3)
_cell_measurement_reflns_used    5481
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.35
_cell_volume                     2502.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material
'publCIF (Westrip, 2010) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10665
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.7908
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+(0.0480P)^2^+3.2870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                3533
_reflns_number_total             4390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2241.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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2502.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225688
_cod_database_fobs_code          2225688