Variation of nuclearity in NiII complexes of a Schiff base ligand: crystal structures and magnetic studies
Ghosh, Tanmoy Kumar; Mahapatra, Prithwish; Jana, Subrata; Ghosh, Ashutosh; CrystEngComm 21 (2019) 4620–; doi:10.1039/C9CE00574A

data_7232947
_publ_section_title
;
 Variation of nuclearity in NiII complexes of a Schiff base ligand:
 crystal structures and magnetic studies
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4620
_journal_paper_doi               10.1039/C9CE00574A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C43 H52 N8 Ni4 O17'
_chemical_formula_weight         1187.69
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-03 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.548(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.838(4)
_cell_length_b                   29.260(9)
_cell_length_c                   14.867(4)
_cell_measurement_reflns_used    9473
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.392
_cell_volume                     5385(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0717
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37759
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.392
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  .840
_exptl_absorpt_correction_T_min  .654
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         9473
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0924
_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^)+(0.1224P)^2^+36.5811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2634
_refine_ls_wR_factor_ref         0.2922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6223
_reflns_number_total             9473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00574a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7232945--7232948.cif.'
_cod_database_code               7232947
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              86729