Compounds with Symmetrical Tricobalt Chains Wrapped by Dipyridylamide Ligands and Cyanide or Isothiocyanate Ions as Terminal Ligands
Rodolphe Clérac; F. Albert Cotton; Stephen P. Jeffery; Carlos A. Murillo; Xiaoping Wang; Inorganic Chemistry 40 (2001) 1265–1270; doi:10.1021/ic001069a

data_4319416
_publ_section_title
;
 Compounds with Symmetrical Tricobalt Chains Wrapped by Dipyridylamide
 Ligands and Cyanide or Isothiocyanate Ions as Terminal Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1265
_journal_page_last               1270
_journal_paper_doi               10.1021/ic001069a
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_moiety         Co3(dpa)4(SCN)2.5THF
_chemical_formula_sum            'C62 H72 Co3 N14 O5 S2'
_chemical_formula_weight         1334.25
_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
_cell_angle_alpha                71.800(2)
_cell_angle_beta                 81.725(2)
_cell_angle_gamma                77.280(2)
_cell_formula_units_Z            2
_cell_length_a                   12.161(1)
_cell_length_b                   13.894(2)
_cell_length_c                   19.905(2)
_cell_measurement_reflns_used    5840
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.055
_cell_measurement_theta_min      2.273
_cell_volume                     3106.3(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16507
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.184
_refine_ls_goodness_of_fit_obs   1.349
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         10564
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.185
_refine_ls_restrained_S_obs      1.348
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_obs          0.0820
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+19.8990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2010
_refine_ls_wR_factor_obs         0.1856
_reflns_number_observed          7166
_reflns_number_total             10564
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001069a_2.cif
_cod_data_source_block           5.5THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+19.8990P] 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^)+(0.0425P)^2^+19.8990P] 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               4319416