Two threefold interpenetrated two-dimensional frameworks based on a flexible imidazole-containing ligand and benzene-1,4-dicarboxylate
Yuan, Ning-Ning; Liu, Qi-Kui; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin; Acta Crystallographica Section C 67 (2011) m119–m122; doi:10.1107/S0108270111009383

data_2018028
_publ_section_title
;
 Two threefold interpenetrated two-dimensional frameworks based on a
 flexible imidazole-containing ligand and benzene-1,4-dicarboxylate
;
_journal_coeditor_code           EM3039
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m119
_journal_page_last               m122
_journal_paper_doi               10.1107/S0108270111009383
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C22 H22 N4 O2)] , 2H2 O'
_chemical_formula_moiety         'C30 H26 Cd N4 O6, 2(H2 O)'
_chemical_formula_sum            'C30 H30 Cd N4 O8'
_chemical_formula_weight         686.98
_chemical_name_systematic
;
poly[[(\m~2~-benzene-1,4-dicarboxylato){\m~2~-1,2-bis[2-(1<i>H</i>-1,3-
imidazol-1-ylmethyl)phenoxy]ethane}cadmium(II)] dihydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 118.545(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.450(10)
_cell_length_b                   15.480(8)
_cell_length_c                   12.636(7)
_cell_measurement_reflns_used    2111
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.834
_cell_measurement_theta_min      2.631
_cell_volume                     2998(3)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8061
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_correction_T_min  0.8220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                2081
_reflns_number_total             2944
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3039.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018028
_cod_database_fobs_code          2018028