One- and two-dimensional Cd^II^ coordination polymers constructed from 2-(2-methyl-1<i>H</i>-benzimidazol-1-yl)acetate ligands
Li, Qiang; Wang, Hui-Ting; Ye, Qiong; Acta Crystallographica Section C 70 (2014) 992–997; doi:10.1107/S2053229614020853

data_2019682
_publ_section_title
;
 One- and two-dimensional Cd^II^ coordination polymers constructed from
 2-(2-methyl-1<i>H</i>-benzimidazol-1-yl)acetate ligands
;
_journal_coeditor_code           WQ3072
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              992
_journal_page_last               997
_journal_paper_doi               10.1107/S2053229614020853
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C10 H9 N2 O2)2]'
_chemical_formula_moiety         'C20 H18 Cd N4 O4'
_chemical_formula_sum            'C20 H18 Cd N4 O4'
_chemical_formula_weight         490.79
_chemical_name_systematic
;
catena-poly[bis[\m~3~-(2-methylbenzimidazol-1-yl)acetato]cadmium(II)]
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.7042(4)
_cell_length_b                   14.0074(4)
_cell_length_c                   37.9500(9)
_cell_measurement_reflns_used    26640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.575
_cell_measurement_theta_min      3.02
_cell_volume                     7816.5(4)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            29375
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0220P)^2^+9.7962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                3781
_reflns_number_total             4479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3072sup1.cif
_cod_data_source_block           I
_cod_database_code               2019682
_cod_database_fobs_code          2019682