A series of new mixed-ligand complexes based on 3,6-bis(imidazol-1-yl)pyridazine: syntheses, structures, and catalytic activities
Zhou, Sheng-Bin; Wang, Xin-Fang; Du, Ceng-Ceng; Wang, Duo-Zhi; Jia, Dianzeng; CrystEngComm  (2017) –; doi:10.1039/C7CE00394C

data_7228243
_publ_section_title
;
 A series of new mixed-ligand complexes based on
 3,6-bis(imidazol-1-yl)pyridazine: syntheses, structures, and catalytic
 activities
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00394C
_journal_year                    2017
_chemical_formula_sum            'C18 H14.5 N6 Ni O5.25'
_chemical_formula_weight         457.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-07 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.4130(10)
_cell_angle_beta                 90.1010(10)
_cell_angle_gamma                101.5080(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4549(3)
_cell_length_b                   9.6723(4)
_cell_length_c                   12.4874(6)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.33
_cell_volume                     928.48(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.292
_diffrn_reflns_theta_min         1.758
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       Block
_exptl_crystal_F_000             469
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3360
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0042P)^2^+5.6224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3210
_reflns_number_total             3360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00394c3.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C18 H14.50 N6 Ni O5.25'
_cod_database_code               7228243
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.828
_shelx_res_checksum              63803