Assembly of Zn^II^ and Cd^II^ coordination polymers with different dimensionalities based on the semi-flexible 3-(1<i>H</i>-benzimidazol-2-yl)propanoic acid ligand
Li, Xiao-Yan; Peng, Yong-Qiong; Li, Juan; Fu, Wei-Wei; Liu, Yang; Li, Yu-Ming; Acta Crystallographica Section E 74 (2018) 28–33; doi:10.1107/S2056989017017534

data_2242337
_publ_section_title
;
 Assembly of Zn^II^ and Cd^II^ coordination polymers with different
 dimensionalities based on the semi-flexible
 3-(1<i>H</i>-benzimidazol-2-yl)propanoic acid ligand
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              28
_journal_page_last               33
_journal_paper_doi               10.1107/S2056989017017534
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cd (C10 H8 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
;
Poly[bis[\m~2~-3-(1<i>H</i>-benzimidazol-2-yl)propionato]cadmium(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.972(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6708(6)
_cell_length_b                   8.0253(3)
_cell_length_c                   17.3834(7)
_cell_measurement_reflns_used    2660
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3480
_cell_measurement_theta_min      3.0240
_cell_volume                     1872.31(13)
_computing_cell_refinement
;
SMART (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_solution
;
SHELXL2014 (Sheldrick, 2015) and <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6654
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.387
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                2685
_reflns_number_total             3289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5857sup1.cif
_cod_data_source_block           2
_cod_database_code               2242337
_shelx_estimated_absorpt_t_min   0.729
_shelx_estimated_absorpt_t_max   0.804
_shelx_hkl_checksum              55679
_shelx_res_checksum              56599
_cod_database_fobs_code 2242337