Two new two-dimensional coordination polymers based on isophthalate and a flexible <i>N</i>-donor ligand containing benzimidazole and pyridine rings: synthesis, crystal structures and a solid-state UV‒Vis study
Hasi, Qi-Meige; Fan, Yan; Hou, Chen; Yao, Xiao-Qiang; Liu, Jia-Cheng; Acta Crystallographica Section C 72 (2016) 724–729; doi:10.1107/S2053229616012912

data_2020585
_publ_section_title
;
 Two new two-dimensional coordination polymers based on isophthalate and a
 flexible <i>N</i>-donor ligand containing benzimidazole and pyridine
 rings: synthesis, crystal structures and a solid-state UV--Vis study
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              724
_journal_page_last               729
_journal_paper_doi               10.1107/S2053229616012912
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C34 H28 N6 O2)0.5 (C8 H4 O4) (H2 O)]'
_chemical_formula_moiety         'C25 H20 Cd N3 O6'
_chemical_formula_sum            'C25 H20 Cd N3 O6'
_chemical_formula_weight         570.84
_chemical_name_systematic
Poly[diaqua(\m~4~-1,4-bis{[1-(pyridin-3-ylmethyl)-1<i>H</i>-benz[<i>d</i>]imidazol-2-yl]methoxy}benzene)bis(\m~2~-isophthalato)dicadmium(II)]
_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                108.408(10)
_cell_angle_beta                 99.712(8)
_cell_angle_gamma                96.218(7)
_cell_formula_units_Z            2
_cell_length_a                   9.9608(8)
_cell_length_b                   10.5480(10)
_cell_length_c                   11.1137(13)
_cell_measurement_reflns_used    3099
_cell_measurement_temperature    294.77(10)
_cell_measurement_theta_max      26.7370
_cell_measurement_theta_min      3.3060
_cell_volume                     1075.6(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics    '<b>PROGRAM FOR ARTWORK?</b>'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294.77(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6926
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.8564
_exptl_absorpt_correction_T_min  0.8071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.855
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                3581
_reflns_number_total             4225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3037sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2020584--2020585.cif.'
_cod_original_cell_volume        1075.63(18)
_cod_database_code               2020585
_cod_database_fobs_code          2020585