Synthesis, structure and properties of a new three-dimensional interpenetrated metal‒organic framework with 3,3'-azodibenzoic acid (H~2~azdc) and 1,4-bis(1<i>H</i>-imidazol-1-yl)butane (bimb): {[Cd(azdc)(bimb)~2~]·H~2~O}~<i>n~</i>
Zhong, Ya-Qiang; Chen, Si-Chun; Zhang, Lei; Jing, Chu-Yue; Zhang, Kou-Lin; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615009869

data_2019962
_publ_section_title
;
 Synthesis, structure and properties of a new three-dimensional
 interpenetrated metal--organic framework with 3,3'-azodibenzoic acid
 (H~2~azdc) and 1,4-bis(1<i>H</i>-imidazol-1-yl)butane (bimb):
 {[Cd(azdc)(bimb)~2~]&#x00B7;H~2~O}~<i>n~</i>
;
_journal_coeditor_code           YF3085
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615009869
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd (C14 H8 N2 O4) (C10 H14 N4)2], H2 O'
_chemical_formula_sum            'C34 H38 Cd N10 O5'
_chemical_formula_weight         779.14
_chemical_name_systematic
'Poly[[bis[\m~2~-1,4-bis(1<i>H</i>-imidazol-1-yl)butane-\k^2^<i>N</i>^3^:<i>N</i>^3'^][\m~2~-3,3'-(diazenediyl)dibenzoato-\k^2^<i>O</i>:<i>O</i>']cadmium(II)] monohydrate]'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.157(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3202(13)
_cell_length_b                   14.3929(13)
_cell_length_c                   23.679(3)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4648
_cell_measurement_theta_min      2.4491
_cell_volume                     3472.4(7)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34516
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.316
_refine_diff_density_min         -0.723
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3998
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+26.4708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                3396
_reflns_number_total             3998
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yf3085sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019962
_cod_database_fobs_code          2019962