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_7232945
_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            'C24 H38 N8 Ni2 O13'
_chemical_formula_weight         764.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-03 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    292(2)
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_cell_measurement_theta_min      2.086
_cell_volume                     3275.4(5)
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      292(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  0.0809
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         2.086
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  .885
_exptl_absorpt_correction_T_min  .662
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.280
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8159
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0806
_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^)+(0.0859P)^2^+7.5016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5916
_reflns_number_total             8159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00574a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7232945--7232948.cif.'
_cod_original_cell_volume        3275.3(5)
_cod_database_code               7232945
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              3014