Structural variability, topological analysis and photocatalytic properties of neoteric Cd(ii) coordination polymers based on semirigid bis(thiazolylbenzimidazole) and different types of carboxylic acid linkers.
Liu, Lu; Ding, Jie; Li, Ming; Lv, Xiaofeng; Wu, Jie; Hou, Hongwei; Fan, Yaoting; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12790–12799; doi:10.1039/c4dt01080a

data_7031919
_publ_section_title
;
 Structural variability, topological analysis and photocatalytic
 properties of neoteric Cd(ii) coordination polymers based on semirigid
 bis(thiazolylbenzimidazole) and different types of carboxylic acid
 linkers.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12790
_journal_page_last               12799
_journal_paper_doi               10.1039/c4dt01080a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C19 H13 Cd N3 O5 S, 2(H2 O)'
_chemical_formula_sum            'C19 H17 Cd N3 O7 S'
_chemical_formula_weight         543.82
_chemical_name_common            {[Cd(btbb)0.5(btec)0.5(H2O)]2H2O}n
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.780(3)
_cell_length_b                   10.494(2)
_cell_length_c                   15.870(3)
_cell_measurement_reflns_used    4404
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8804
_cell_measurement_theta_min      1.6884
_cell_volume                     2008.6(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20277
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.8358
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bite-size-shaped
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0844
_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^)+(0.0463P)^2^+10.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                3724
_reflns_number_total             4758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01080a2.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        2008.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7031919