Tuneable structures and magnetic properties of pseudohalo-bridged dinuclear Ni(ii) complexes derived from {N4} and {N3O} donor ligands
Adak, Sarmistha; Sun, Yu-Chen; Jana, Narayan Ch.; Brandão, Paula; Wang, Xin-Yi; Panja, Anangamohan; CrystEngComm 23 (2021) 3371–3382; doi:10.1039/D1CE00202C

data_7242560
_publ_section_title
;
 Tuneable structures and magnetic properties of pseudohalo-bridged
 dinuclear Ni(ii) complexes derived from {N4} and {N3O} donor ligands
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3371
_journal_page_last               3382
_journal_paper_doi               10.1039/D1CE00202C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C30 H52 Cl2 N14 Ni2 O8'
_chemical_formula_weight         925.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
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_cell_length_b                   43.882(4)
_cell_length_c                   20.6839(16)
_cell_measurement_reflns_used    520
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.90
_cell_volume                     23937(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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  0.0791
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       46
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.961
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_diffrn_reflns_theta_max         25.832
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6933
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_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       Block
_exptl_crystal_F_000             11616
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         1.990
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_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         11119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0974
_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^)+(0.1209P)^2^+705.0562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2417
_refine_ls_wR_factor_ref         0.2737
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_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                7773
_reflns_number_total             11119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00202c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7242557--7242562.cif.'
_cod_database_code               7242560
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_shelx_estimated_absorpt_t_max   0.894
_shelx_res_checksum              64302
_shelx_hkl_checksum              2751