Self-Assembly of a Nonanuclear Nickel(II) Complex and Its Magnetic Properties
Sumit Khanra; Thomas Weyhermüller; Eva Rentschler; Phalguni Chaudhuri; Inorganic Chemistry 44 (2005) 8176–8178; doi:10.1021/ic0510821

data_4309987
_publ_section_title
;
Self-Assembly of a Nonanuclear Nickel(II) Complex and Its Magnetic
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8176
_journal_page_last               8178
_journal_paper_doi               10.1021/ic0510821
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[C60 H70 N20 Ni9 O22]4+, 4(Cl O4)-, 12 H2O'
_chemical_formula_sum            'C60 H94 Cl4 N20 Ni9 O50'
_chemical_formula_weight         2565.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 100.13(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.704(2)
_cell_length_b                   31.015(3)
_cell_length_c                   26.032(2)
_cell_measurement_temperature    100(2)
_cell_volume                     19635(3)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.487
_diffrn_measured_fraction_theta_max 0.487
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'1984 images at 0.5 deg. stepwise rotation in omega and phi, 17 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50kV, 80mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            103240
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             10512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.653
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1467
_refine_ls_number_reflns         12807
_refine_ls_number_restraints     930
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.224
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+369.6717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                10268
_reflns_number_total             12807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0510821si20050630_050330.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+369.6717P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+369.6717P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4309987