Mixed-ligand coordination compounds based on the rigid 4,4′-bis(1-imidazolyl)biphenyl and pyridinedicarboxylate ligands
Voda, Irina; Makhloufi, Gamall; Druta, Vadim; Lozan, Vasile; Shova, Sergiu; Bourosh, Paulina; Kravtsov, Victor; Janiak, Christoph; Inorganica Chimica Acta 482 (2018) 526–534; doi:10.1016/j.ica.2018.06.038

data_1563971
_publ_section_title
;
 Mixed-ligand coordination compounds based on the rigid
 4,4&#x2032;-bis(1-imidazolyl)biphenyl and pyridinedicarboxylate ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              526
_journal_page_last               534
_journal_paper_doi               10.1016/j.ica.2018.06.038
_journal_volume                  482
_journal_year                    2018
_chemical_formula_sum            'C25 H26 N5 O8.5 Zn'
_chemical_formula_weight         597.88
_space_group_IT_number           95
_space_group_name_Hall           'P 4cw 2c'
_space_group_name_H-M_alt        'P 43 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5861(4)
_cell_length_b                   12.5861(4)
_cell_length_c                   18.8572(9)
_cell_measurement_reflns_used    1516
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0591
_cell_measurement_theta_min      3.1413
_cell_volume                     2987.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6895
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2636
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                1697
_reflns_number_total             2636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            comp3_pb_2646.cif
_cod_data_source_block           pb_2646
_cod_original_sg_symbol_H-M      P4322
_cod_original_formula_sum        'C25 H26 N5 O8.50 Zn'
_cod_database_code               1563971
_cod_database_fobs_code 1563971