Magneto-structural studies on a number of doubly end-on cyanate and azide bridged dinuclear nickel(ii) complexes with {N3O} donor Schiff base ligands
Jana, Narayan Ch.; Jagodič, Marko; Brandão, Paula; Patra, Moumita; Herchel, Radovan; Jagličić, Zvonko; Panja, Anangamohan; RSC Advances 13 (2023) 11311–11323; doi:10.1039/D3RA00737E

data_7246601
_publ_section_title
;
 Magneto-structural studies on a number of doubly end-on cyanate and azide
 bridged dinuclear nickel(ii) complexes with {N3O} donor Schiff base
 ligands
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              11311
_journal_page_last               11323
_journal_paper_doi               10.1039/D3RA00737E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C34 H52 N8 Ni2 O6'
_chemical_formula_weight         786.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-01-26 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.491(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4277(8)
_cell_length_b                   19.5733(14)
_cell_length_c                   18.0962(13)
_cell_measurement_reflns_used    320
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      3.10
_cell_volume                     3676.6(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Platon (Spek, 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35838
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.123
_diffrn_reflns_theta_min         2.221
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       Block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.5594
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.1469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6450
_reflns_number_total             9861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra00737e6.cif
_cod_data_source_block           complex-4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246601
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.881
_shelxl_version_number           2013-4
_shelx_res_checksum              57007