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_1563972
_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            'C16 H14 N3 Ni O6'
_chemical_formula_weight         403.01
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.028(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3674(4)
_cell_length_b                   6.7223(2)
_cell_length_c                   15.6934(5)
_cell_measurement_reflns_used    1819
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1445
_cell_measurement_theta_min      2.9747
_cell_volume                     1618.93(8)
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5440
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                2281
_reflns_number_total             2992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            comp4_pb_2643.cif
_cod_data_source_block           pb_2643
_cod_original_cell_volume        1618.93(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1563972
_cod_database_fobs_code 1563972