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_7225164
_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 H21 N5 O5 Zn'
_chemical_formula_sum            'C26 H21 N5 O5 Zn'
_chemical_formula_weight         548.85
_chemical_name_systematic        {[Zn(1,3-BDC)(abimb)]?H2O}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   mixed
_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                 96.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3081(19)
_cell_length_b                   14.100(3)
_cell_length_c                   18.227(4)
_cell_measurement_reflns_used    7373
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1005
_cell_volume                     2375.3(9)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22621
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.101
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0527P)^2^+8.6694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3523
_reflns_number_total             4332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00768f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7225164--7225165.cif.'
_cod_original_cell_volume        2375.3(8)
_cod_database_code               7225164
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.812
_exptl_absorpt_special_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_shelx_res_checksum              89472