Enhancing the Stability of Trinickel Molecular Wires and Switches: Ni36+/Ni37+
John F. Berry; F. Albert Cotton; Tongbu Lu; Carlos A. Murillo; Xiaoping Wang; Inorganic Chemistry 42 (2003) 3595–3601; doi:10.1021/ic0341486

data_4313731
_publ_section_title
;
 Enhancing the Stability of Trinickel Molecular Wires and Switches:
 Ni36+/Ni37+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3595
_journal_page_last               3601
_journal_paper_doi               10.1021/ic0341486
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'Ni3C60H70N14, 2(PF6), 0.33(H2O)'
_chemical_formula_sum            'C60 H70.67 F12 N14 Ni3 O0.33 P2'
_chemical_formula_weight         1459.38
_chemical_melting_point          ?
_chemical_name_common            'Ni3(depa)4(CH3CN)2(PF6)2 0.33H2O'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :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            6
_cell_length_a                   21.5984(5)
_cell_length_b                   21.5984(5)
_cell_length_c                   21.5984(5)
_cell_measurement_reflns_used    5427
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.970
_cell_measurement_theta_min      2.308
_cell_volume                     10075.5(4)
_computing_cell_refinement       'SAINT V.6.22'
_computing_data_collection       'SMART V.5.618'
_computing_data_reduction        'SAINT V.6.22'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean '8.33 mm^-1^'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Brucker SMART 1000'
_diffrn_measurement_method       'omega sacns'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46866
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.8770
_exptl_absorpt_correction_T_min  0.7481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             4520
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1489
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0743P)^2^+40.2083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                1129
_reflns_number_total             1489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0341486si20030212_100846_4.cif
_cod_data_source_block           Ni3(depa)4(CH3CN)2(PF6)2,0.33H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_database_code               4313731