Clear evidence of electron delocalization: synthesis, structure, magnetism, EPR and DFT calculation of the asymmetric hexanickel string complex containing a single mixed-valence (Ni2)3+ unit
Liu, Isiah Po-Chun; Chen, Chi-Fen; Hua, Shao-An; Chen, Chi-Hui; Wang, Hui-Ting; Lee, Gene-Hsiang; Peng, Shie-Ming; Dalton Transactions  (2009) 3571–3573; doi:10.1039/b901675a

data_7001220
_publ_section_title
;
 Clear evidence of electron delocalization: synthesis, structure,
 magnetism, EPR and DFT calculation of the asymmetric hexanickel string
 complex containing a single mixed-valence (Ni2)3+ unit
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3571
_journal_page_last               3573
_journal_paper_doi               10.1039/b901675a
_journal_year                    2009
_chemical_formula_moiety
'(C88H56N24ClNi6), (BF4)2, 7(CH2Cl2), (CH4O), (H2O)'
_chemical_formula_sum            'C96 H76 B2 Cl15 F8 N24 Ni6 O2'
_chemical_formula_weight         2655.44
_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                67.7665(13)
_cell_angle_beta                 74.9828(13)
_cell_angle_gamma                84.5772(12)
_cell_formula_units_Z            2
_cell_length_a                   12.7134(3)
_cell_length_b                   21.0171(5)
_cell_length_c                   22.4171(6)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     5355.1(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.1415
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64688
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.812
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         18813
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1872
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1303P)^2^+5.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2684
_reflns_number_gt                8454
_reflns_number_total             18813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B901675A.txt
_cod_data_source_block           ic11772
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001220