Structural studies of heptanuclear cobalt complexes and larger oligomers based on heptanuclear fragments
Brechin, Euan K.; Graham, Alasdair; Parkin, Andrew; Parsons, Simon; Seddon, Annela M.; Winpenny, Richard E. P.; Journal of the Chemical Society, Dalton Transactions  (2000) 3242–; doi:10.1039/b005019i

data_7009995
_publ_section_title
;
 Structural studies of heptanuclear cobalt complexes and larger
 oligomers based on heptanuclear fragments
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3242
_journal_paper_doi               10.1039/b005019i
_journal_year                    2000
_chemical_formula_sum            'C65.75 H70.25 Cl8.75 Co7 N9.75 O20'
_chemical_formula_weight         2039.76
_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                86.48(4)
_cell_angle_beta                 89.39(3)
_cell_angle_gamma                66.66(4)
_cell_formula_units_Z            2
_cell_length_a                   13.976(7)
_cell_length_b                   15.049(8)
_cell_length_c                   22.158(12)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     4270(4)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    sir92
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1816
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15140
_diffrn_reflns_theta_full        70.24
_diffrn_reflns_theta_max         70.24
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.494
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2062
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.00027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         15140
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.2016
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          1.089
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1468P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2826
_reflns_number_gt                7428
_reflns_number_total             15140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005019i.txt
_cod_data_source_block           coas12
_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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009995