A New Linear Tricobalt Compound with Di(2-pyridyl)amide (dpa) Ligands: Two-Step Spin Crossover of [Co3(dpa)4Cl2][BF4]
Rodolphe Clérac; F. Albert Cotton; Kim R. Dunbar; Tongbu Lu; Carlos A. Murillo; Xiaoping Wang; Journal of the American Chemical Society 122 (2000) 2272–2278; doi:10.1021/ja994051b

data_4115950
_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
;
 A New Linear Tricobalt Compound with Di(2-pyridyl)amide (dpa) Ligands:
 Two-Step Spin Crossover of [Co3(dpa)4Cl2][BF4]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2272
_journal_page_last               2278
_journal_paper_doi               10.1021/ja994051b
_journal_volume                  122
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_structural     '[Co3(N3C10H8)4Cl2][BF4]1.125CH2Cl2'
_chemical_formula_sum            'C41.125 H34.25 B Cl4.25 Co3 F4 N12'
_chemical_formula_weight         1110.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.951(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.325(1)
_cell_length_b                   20.915(2)
_cell_length_c                   19.786(1)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     4680.3(7)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24309
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       plates
_exptl_crystal_F_000             2237
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    nonref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7873
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_obs          0.0666
_refine_ls_shift/esd_max         -0.011
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+23.2297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1715
_refine_ls_wR_factor_obs         0.1541
_reflns_number_observed          6411
_reflns_number_total             7968
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja994051b_1.cif
_cod_data_source_block           300K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+23.2297P] 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^)+(0.0407P)^2^+23.2297P] 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               4115950