New Linear Tricobalt Complex of Di(2-pyridyl)amide (dpa), [Co3(dpa)4(CH3CN)2][PF6]2
Rodolphe Clérac; F. Albert Cotton; Kim R. Dunbar; Tongbu Lu; Carlos A. Murillo; Xiaoping Wang; Inorganic Chemistry 39 (2000) 3065–3070; doi:10.1021/ic000042o

data_4321111
_publ_contact_author_address
; Dept. of Chemistry
  P.O. Box 30012
  Texas A&M University
  College Station, TX 77842-3012
  USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(409) 845 9351'
_publ_contact_author_name        'F.A. Cotton'
_publ_contact_author_phone       '(409) 845 4432'
_publ_section_title
;
 New Linear Tricobalt Complex of Di(2-pyridyl)amide (dpa),
 [Co3(dpa)4(CH3CN)2][PF6]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3065
_journal_page_last               3070
_journal_paper_doi               10.1021/ic000042o
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_structural     '[Co3(dpa)4(CH3CN)2][PF6]2 CH3CN 2Et2O'
_chemical_formula_sum            'C50 H61 Co3 F12 N15 O2 P2'
_chemical_formula_weight         1370.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 111.93(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.721(2)
_cell_length_b                   21.801(3)
_cell_length_c                   12.027(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      22.10
_cell_measurement_theta_min      20.02
_cell_volume                     2850.9(14)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        XCAD
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       'omega 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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6258
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.8054
_exptl_absorpt_correction_T_min  0.5086
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_obs          0.0425
_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^)+(0.0732P)^2^+1.9625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1170
_refine_ls_wR_factor_obs         0.1104
_reflns_number_observed          4855
_reflns_number_total             5417
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000042o_1.cif
_cod_data_source_block           delta2
_cod_depositor_comments
;
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^)+(0.0732P)^2^+1.9625P] 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^)+(0.0732P)^2^+1.9625P] 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        2850.9(13)
_cod_database_code               4321111