Poly[[(μ~2~-benzene-1,3-dicarboxylato){μ~2~-1,4-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene}cadmium] dimethylformamide monosolvate]
Chen, Yan; Wang, Daguang; He, Liang; Li, Wei; Suo, Jian; Acta Crystallographica Section E 69 (2013) m616–m617; doi:10.1107/S1600536813028298

data_2238702
_publ_section_title
;
 Poly[[(\m~2~-benzene-1,3-dicarboxylato){\m~2~-1,4-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene}cadmium]
 dimethylformamide monosolvate]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m616
_journal_page_last               m617
_journal_paper_doi               10.1107/S1600536813028298
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C14 H14 N4)], C3 H7 N O'
_chemical_formula_moiety         'C22 H18 Cd1 N4 O4, C3 H7 N O'
_chemical_formula_sum            'C25 H25 Cd N5 O5'
_chemical_formula_weight         587.90
_chemical_name_systematic
'Poly[[(\m~2~-benzene-1,3-dicarboxylato){\m~2~-1,4-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene}cadmium] dimethylformamide monosolvate]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.6480(10)
_cell_angle_beta                 80.1240(10)
_cell_angle_gamma                68.5210(10)
_cell_formula_units_Z            4
_cell_length_a                   11.2088(4)
_cell_length_b                   13.4710(5)
_cell_length_c                   18.9133(7)
_cell_measurement_temperature    185(2)
_cell_volume                     2488.37(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13952
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.8894
_exptl_absorpt_correction_T_min  0.7953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.3924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                6383
_reflns_number_total             9746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6934.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C25 H25 Cd1 N5 O5'
_cod_database_code               2238702