A coordination polymer of CdCl~2~ with the novel zwitterionic dicarboxylate ligand 2,2'-(2-methylbenzimidazolium-1,3-diyl)diacetate (pda)
Gui, Liu-Cheng; Li, Fa-Si; Cen, Zhong-Min; Wang, Xiu-Jian; Li, Bin; Acta Crystallographica Section C 64 (2008) m378–m380; doi:10.1107/S0108270108032861

data_2016826
_publ_section_title
;
 A coordination polymer of CdCl~2~ with the novel zwitterionic
 dicarboxylate ligand 2,2'-(2-methylbenzimidazolium-1,3-diyl)diacetate
 (pda)
;
_journal_coeditor_code           FA3164
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m378
_journal_page_last               m380
_journal_paper_doi               10.1107/S0108270108032861
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C12 H11 N2 O4) Cl]'
_chemical_formula_moiety         'C12 H11 Cd Cl N2 O4'
_chemical_formula_sum            'C12 H11 Cd Cl N2 O4'
_chemical_formula_weight         395.08
_chemical_name_systematic
;
poly[chlorido[\m~4~-2,2'-(2-methylbenzimidazolium-1,3-
diyl)diacetato]cadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.229(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2418(9)
_cell_length_b                   13.4867(17)
_cell_length_c                   12.9531(16)
_cell_measurement_reflns_used    3548
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.18
_cell_volume                     1265.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5847
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.821
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0723P)^2^+1.7823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                2241
_reflns_number_total             2693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3164.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016826
_cod_database_fobs_code          2016826