Solvent-induced structural diversity in tetranuclear Ni(ii) Schiff-base complexes: the first Ni4 single-molecule magnet with a defective dicubane-like topology.
Herchel, Radovan; Nemec, Ivan; Machata, Marek; Trávníček, Zdeněk; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18622–18634; doi:10.1039/c6dt03520e

data_7041041
_publ_section_title
;
 Solvent-induced structural diversity in tetranuclear Ni(ii) Schiff-base
 complexes: the first Ni4 single-molecule magnet with a defective
 dicubane-like topology.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18622
_journal_page_last               18634
_journal_paper_doi               10.1039/c6dt03520e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C56 H54 N4 Ni4 O13'
_chemical_formula_weight         1225.87
_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
;
2015-12-21 deposited with the CCDC.
2016-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                77.019(3)
_cell_angle_beta                 78.705(3)
_cell_angle_gamma                85.437(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4566(4)
_cell_length_b                   10.8854(4)
_cell_length_c                   23.552(6)
_cell_measurement_reflns_used    25423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4862
_cell_measurement_theta_min      2.903
_cell_volume                     2559.9(7)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24294
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.905
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         8985
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0448P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5882
_reflns_number_total             8985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03520e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041041--7041042.cif.'
_cod_database_code               7041041
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
_shelx_res_checksum              67206