Tetranuclear Ni4 cubane complexes with high χT maxima: magneto-structural analysis
Torić, Filip; Pavlović, Gordana; Pajić, Damir; Cindrić, Marina; Zadro, Krešo; CrystEngComm 20 (2018) 3917–; doi:10.1039/C8CE00566D

data_7230815
_publ_section_title
;
 Tetranuclear Ni4 cubane complexes with high \cT maxima:
 magneto-structural analysis
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3917
_journal_paper_doi               10.1039/C8CE00566D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C76 H97 N4 Ni4 O12'
_chemical_formula_weight         1493.41
_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
;
2018-05-22 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.592(2)
_cell_angle_beta                 106.783(2)
_cell_angle_gamma                94.242(2)
_cell_formula_units_Z            2
_cell_length_a                   14.9036(4)
_cell_length_b                   15.4605(3)
_cell_length_c                   16.1648(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3542.43(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30646
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         4.114
_exptl_absorpt_coefficient_mu    1.111
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1578
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         15430
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0770P)^2^+1.6652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11254
_reflns_number_total             15430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00566d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7230811--7230817.cif.'
_cod_database_code               7230815
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              70827