Five coordination polymers based on two asymmetric Semi-rigid carboxylate organic ligands and N-donor 4, 4′-di (1H-imidazol-1-yl)-1, 1′-biphenyl ligand: Solvent-induced synthesis, crystal structures, magnetic and dye absorption properties
Hu, Dong-Cheng; Wu, Ya-Jun; Sun, Jing; Shang, Ke-Xia; Yao, Xiao-Qiang; Yang, Yun-Xia; Liu, Jia-Cheng; Inorganica Chimica Acta 502 (2020) 119356–; doi:10.1016/j.ica.2019.119356

data_1565495
_publ_section_title
;
 Five coordination polymers based on two asymmetric Semi-rigid carboxylate
 organic ligands and N-donor 4, 4&#x2032;-di (1H-imidazol-1-yl)-1,
 1&#x2032;-biphenyl ligand: Solvent-induced synthesis, crystal structures,
 magnetic and dye absorption properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119356
_journal_paper_doi               10.1016/j.ica.2019.119356
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C86 H60 N12 Ni3 O16, 4(H2 O)'
_chemical_formula_sum            'C86 H68 N12 Ni3 O20'
_chemical_formula_weight         1765.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 118.3964(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.686(3)
_cell_length_b                   10.0855(8)
_cell_length_c                   23.4560(18)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.35
_cell_volume                     7634.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24943
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.204
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0518P)^2^+16.7124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5575
_reflns_number_total             6712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-502-119356.cif
_cod_data_source_block           4
_cod_original_cell_volume        7634.3(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565495
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.930