A comparative synthetic, magnetic and theoretical study of functional M4Cl4 cubane-type Co(ii) and Ni(ii) complexes.
Ghisolfi, Alessio; Monakhov, Kirill Yu; Pattacini, Roberto; Braunstein, Pierre; López, Xavier; de Graaf, Coen; Speldrich, Manfred; van Leusen, Jan; Schilder, Helmut; Kögerler, Paul; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7847–7859; doi:10.1039/c4dt00306c

data_7029633
_publ_section_title
;
 A comparative synthetic, magnetic and theoretical study of functional
 M4Cl4 cubane-type Co(ii) and Ni(ii) complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7847
_journal_page_last               7859
_journal_paper_doi               10.1039/c4dt00306c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C44 H60 Cl8 Co4 N4 O4 S4'
_chemical_formula_sum            'C44 H60 Cl8 Co4 N4 O4 S4'
_chemical_formula_weight         1356.52
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2769(8)
_cell_length_b                   19.2769(8)
_cell_length_c                   18.5886(8)
_cell_measurement_reflns_used    6849
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.60
_cell_volume                     6907.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14447
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.6771
_exptl_absorpt_correction_T_min  0.6025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
 The residual electron density was assigned to half a molecule of the 
 dichloromethane solvent [288/16 = 18 e per asymmetric unit; half a molecule
 of CH2Cl2 would give 21e].
;
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+15.6078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                3748
_reflns_number_total             5026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt00306c2.cif
_cod_data_source_block           Co4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7029633--7029634.cif.
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7029633