Structural diversity of Zn(ii) coordination polymers based on bis-imidazolyl ligands and 5-R-1,3-benzenedicarboxylate and their photocatalytic properties
Cheng, Hong-Jian; Tang, Xiao-Yan; Yuan, Rong-Xin; Lang, Jian-Ping; CrystEngComm 18 (2016) 4851–; doi:10.1039/C6CE00768F

data_7225165
_publ_section_title
;
 Structural diversity of Zn(ii) coordination polymers based on
 bis-imidazolyl ligands and 5-R-1,3-benzenedicarboxylate and their
 photocatalytic properties
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4851
_journal_paper_doi               10.1039/C6CE00768F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C26 H16 Br N5 O4 Zn'
_chemical_formula_sum            'C26 H16 Br N5 O4 Zn'
_chemical_formula_weight         607.72
_chemical_name_systematic        '[Zn(5-Br-1,3-BDC)(bimcz)]n'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.05(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.976(2)
_cell_length_b                   13.901(3)
_cell_length_c                   17.491(6)
_cell_measurement_reflns_used    8923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.278
_cell_measurement_theta_min      2.394
_cell_volume                     2545.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1856
_diffrn_reflns_av_unetI/netI     0.1774
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24283
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.041
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.2732
_refine_ls_R_factor_gt           0.1205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+6.1143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2478
_reflns_number_total             5803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00768f2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7225164--7225165.cif.'
_cod_database_code               7225165
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.512
_shelx_estimated_absorpt_t_max   0.627
_shelx_res_checksum              28471