Homoleptic Organocobalt(III) Compounds with Intermediate Spin
García-Monforte, M. Angeles; Ara, Irene; Martín, Antonio; Menjón, Babil; Tomás, Milagros; Alonso, Pablo J.; Arauzo, Ana B.; Martínez, Jesús I.; Rillo, Conrado; Inorganic Chemistry  (2014) 141006123300006–; doi:10.1021/ic501719y

data_4341235
_publ_section_title
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 Homoleptic Organocobalt(III) Compounds with Intermediate Spin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141006123300006
_journal_paper_doi               10.1021/ic501719y
_journal_year                    2014
_chemical_formula_sum            'C42.5 H41 Cl25 Co N'
_chemical_formula_weight         1510.94
_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-97
_cell_angle_alpha                117.445(3)
_cell_angle_beta                 92.385(3)
_cell_angle_gamma                95.370(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3192(3)
_cell_length_b                   15.3615(4)
_cell_length_c                   16.3479(6)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0000
_cell_measurement_theta_min      3.8716
_cell_volume                     2941.73(17)
_computing_cell_refinement
; 
'Thu Mar 31 16:45:45 2005' 
;
_computing_data_collection
; 
'Thu Mar 31 16:45:45 2005' 
;
_computing_data_reduction
; 
'Thu Mar 31 16:45:45 2005' 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and 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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18891
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.7687
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.200
_refine_diff_density_min         -3.160
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10174
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+15.9911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                9219
_reflns_number_total             10174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501719y_si_004.cif
_cod_data_source_block           amt334bis
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        2941.72(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C42.50 H41 Cl25 Co N'
_cod_database_code               4341235