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_7230814
_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_moiety         'C69 H78 N4 Ni4 O12'
_chemical_formula_sum            'C69 H78 N4 Ni4 O12'
_chemical_formula_weight         1390.19
_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
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_audit_update_record
;
2018-05-22 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                86.793(11)
_cell_angle_beta                 81.407(12)
_cell_angle_gamma                74.996(12)
_cell_formula_units_Z            2
_cell_length_a                   12.2447(17)
_cell_length_b                   15.152(2)
_cell_length_c                   18.040(3)
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9147
_cell_measurement_theta_min      4.1730
_cell_volume                     3196.1(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_molecular_graphics    'MERCURY 3.8. (CCDC, 2016)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21440
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         4.181
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44.
Empirical absorption correction using 
spherical harmonics,
implemented in SCALE3 ABSPACK 
scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11195
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0734
_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^)+(0.0725P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7028
_reflns_number_total             11195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00566d2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7230811--7230817.cif.'
_cod_original_cell_volume        3196.2(8)
_cod_database_code               7230814
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18301