Bis[bis(pentamethylcyclopentadienyl)cobalt(III)] tetrachloridocobaltate(II) dichloromethane disolvate
Merola, Joseph S.; Ngo, Mai; Karpin, George W.; Acta Crystallographica Section E 69 (2013) m504–; doi:10.1107/S160053681302254X

data_2238587
_publ_section_title
;
 Bis[bis(pentamethylcyclopentadienyl)cobalt(III)]
 tetrachloridocobaltate(II) dichloromethane disolvate
;
_journal_coeditor_code           ZL2564
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m504
_journal_paper_doi               10.1107/S160053681302254X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C10 H15)2]2 [Co Cl4] , 2C H2 Cl2'
_chemical_formula_moiety         '2(C20 H30 Co +), Cl4 Co 2-, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H64 Cl8 Co3'
_chemical_formula_weight         1029.32
_chemical_name_systematic
;
Bis[bis(pentamethylcyclopentadienyl)cobalt(III)] tetrachloridocobaltate(II)
dichloromethane disolvate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.20980(12)
_cell_length_b                   12.20980(12)
_cell_length_c                   16.2811(3)
_cell_measurement_reflns_used    8251
_cell_measurement_temperature    100.6(9)
_cell_measurement_theta_max      32.2370
_cell_measurement_theta_min      4.1530
_cell_volume                     2427.17(6)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.6(9)
_diffrn_detector_area_resol_mean 16.0122
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.9428
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26858
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(CrysAlisPro; Agilent, 2013)'
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.2655
_exptl_crystal_size_mid          0.2401
_exptl_crystal_size_min          0.182
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0319P)^2^+2.9104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                3394
_reflns_number_total             4161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2564.cif
_cod_data_source_block           I
_cod_original_cell_volume        2427.17(7)
_cod_database_code               2238587