Hydroxide-Bridged Cubane Complexes of Nickel(II) and Cadmium(II): Magnetic, EPR, and Unusual Dynamic Properties.
Reger, Daniel L.; Pascui, Andrea E.; Pellechia, Perry J.; Smith, Mark D.; Jezierska, Julia; Ozarowski, Andrew; Inorganic chemistry 53 (2014) 4325–4339; doi:10.1021/ic403013d

data_4338184
_publ_section_title
;
 Hydroxide-Bridged Cubane Complexes of Nickel(II) and Cadmium(II):
 Magnetic, EPR, and Unusual Dynamic Properties.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4325
_journal_page_last               4339
_journal_paper_doi               10.1021/ic403013d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C52 H68 N20 Ni4 O8, 4(Cl O4), C3 H7 N O, C2 H6 O'
_chemical_formula_sum            'C57 H81 Cl4 N21 Ni4 O26'
_chemical_formula_weight         1853.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.8090(10)
_cell_angle_beta                 93.0850(10)
_cell_angle_gamma                106.2300(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7195(6)
_cell_length_b                   14.3046(7)
_cell_length_c                   21.7466(10)
_cell_measurement_reflns_used    7643
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.210
_cell_measurement_theta_min      2.431
_cell_volume                     3789.1(3)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52593
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         13380
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0865P)^2^+10.8366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                10968
_reflns_number_total             13380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403013d_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4338184--4338186.cif.
;
_cod_database_code               4338184