Two new coordination polymers driven by polycarboxylate and N-donor spacers: Photocatalytic performance and theoretical analysis
Lu, Lu; Wang, Jun; Zhou, Shanhe; Zhong, Yuyu; Sun, Yanchun; Wu, Xiren; Singh, Amita; Kumar, Abhinav; Inorganica Chimica Acta 508 (2020) 119647–; doi:10.1016/j.ica.2020.119647

data_1564620
_publ_section_title
;
 Two new coordination polymers driven by polycarboxylate and N-donor
 spacers: Photocatalytic performance and theoretical analysis
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119647
_journal_paper_doi               10.1016/j.ica.2020.119647
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         '[Zn2 (C13 H20 N4)2 (C24 H15 N O8)], 5(H2 O)'
_chemical_formula_sum            'C50 H65 N9 O13 Zn2'
_chemical_formula_weight         1130.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                110.9248(10)
_cell_angle_beta                 112.5479(10)
_cell_angle_gamma                98.7567(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3581(11)
_cell_length_b                   14.9372(12)
_cell_length_c                   15.4232(12)
_cell_measurement_reflns_used    6180
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7799
_cell_measurement_theta_min      2.3929
_cell_volume                     2688.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21656
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.630
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11492
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0966P)^2^+1.5330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                7844
_reflns_number_total             11492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-508-119647.cif
_cod_data_source_block           zn
_cod_database_code               1564620
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              27516
_shelx_hkl_checksum              24833