Complexes of Cobalt(II) Chloride with the Tripodal Trisphosphane triphos: Solution Dynamics, Spin-Crossover, Reactivity, and Redox Activity
Katja Heinze; Gottfried Huttner; Laszlo Zsolnai; Peter Schober; Inorganic Chemistry 36 (1997) 5457–5469; doi:10.1021/ic9705352

data_4323682
_publ_section_title
;
 Complexes of Cobalt(II) Chloride with the Tripodal Trisphosphane triphos:
 Solution Dynamics, Spin-Crossover, Reactivity, and Redox Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5457
_journal_page_last               5469
_journal_paper_doi               10.1021/ic9705352
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C96 H86 Cl8 Co4 O3.5 P6'
_chemical_formula_weight         2000.78
_chemical_name_common            'compound 1*(CoCl3thf)2'
_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                105.180(10)
_cell_angle_beta                 98.340(10)
_cell_angle_gamma                105.930(10)
_cell_formula_units_Z            1
_cell_length_a                   13.0590(10)
_cell_length_b                   13.7960(10)
_cell_length_c                   14.5260(10)
_cell_measurement_temperature    200(2)
_cell_volume                     2361.5(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10621
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.067
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.004
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         10161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.004
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.173
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+5.7132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1393
_refine_ls_wR_factor_obs         0.1181
_reflns_number_observed          8128
_reflns_number_total             10161
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9705352_05.cif
_cod_data_source_block           kaki
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+5.7132P] 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^)+(0.0596P)^2^+5.7132P] 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        2361.4(3)
_cod_database_code               4323682