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_7009994
_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            'C119 H76 Cl26 Co13 N20 O30'
_chemical_formula_weight         3953.79
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.63(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.165(5)
_cell_length_b                   18.243(7)
_cell_length_c                   26.613(8)
_cell_measurement_temperature    150(2)
_cell_volume                     8278(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_method       'omega with learnt profile'
_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  0.2207
_diffrn_reflns_av_sigmaI/netI    0.1626
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11996
_diffrn_reflns_theta_max         22.59
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       lath
_exptl_crystal_F_000             3926
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         10747
_refine_ls_number_restraints     1672
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      0.992
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_obs          0.0926
_refine_ls_shift/esd_max         0.018
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+132.5922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2744
_refine_ls_wR_factor_obs         0.2013
_reflns_number_observed          5657
_reflns_number_total             10866
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005019i.txt
_cod_data_source_block           phtaco
_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.

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+132.5922P] 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^)+(0.0887P)^2^+132.5922P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8277.9(47)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7009994