Alkyl group-directed assembly of coordination polymers based on bis-(4-imidazol-1-yl-phenyl)-amine and their photocatalytic properties
Cheng, Hong-Jian; Shen, Ya-Li; Lu, Yi-Feng; Ma, Ji; Ji, Hong-Wei; Yin, Wen-Yu; Tang, Xiao-Yan; Ma, Yun-Sheng; Yuan, Rong-Xin; New J. Chem. 40 (2016) 2479–; doi:10.1039/C5NJ02760H

data_7055308
_publ_section_title
;
 Alkyl group-directed assembly of coordination polymers based on
 bis-(4-imidazol-1-yl-phenyl)-amine and their photocatalytic properties
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2479
_journal_paper_doi               10.1039/C5NJ02760H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         ' [Zn2(5-Me-1,3-BDC)2(bimpa)2]n'
_chemical_formula_sum            'C54 H42 N10 O8 Zn2'
_chemical_formula_weight         1089.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-17 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.616(4)
_cell_length_b                   11.825(4)
_cell_length_c                   36.389(11)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.503
_cell_measurement_theta_min      2.4055
_cell_volume                     4998(3)
_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)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker ApexII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            42502
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.119
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 3041 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         8629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+13.3369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                7713
_reflns_number_total             8629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02760h2.cif
_cod_data_source_block           T
_cod_depositor_comments
'Adding full bibliography for 7055308--7055311.cif.'
_cod_database_code               7055308
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_checksum              83620