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_7031916
_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         'C24 H18 Cd N3 O4 S, H2 O'
_chemical_formula_sum            'C24 H20 Cd N3 O5 S'
_chemical_formula_weight         574.89
_chemical_name_common            {[Cd(btbb)0.5(p-phda)]H2O}n
_chemical_name_systematic
; 
 ? 
;
_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                96.24(3)
_cell_angle_beta                 103.90(3)
_cell_angle_gamma                107.32(3)
_cell_formula_units_Z            2
_cell_length_a                   9.832(2)
_cell_length_b                   11.024(2)
_cell_length_c                   11.582(2)
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8565
_cell_measurement_theta_min      1.8465
_cell_volume                     1141.1(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14244
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.8449
_exptl_absorpt_correction_T_min  0.8114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+1.3902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                4799
_reflns_number_total             5399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01080a2.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        1141.1(4)
_cod_database_code               7031916