Bis(cobaltocenium) tetrachloridocobaltate(II) dichloromethane 1.2-solvate
Shaw, Michael J.; Xu, Nan; Caveny, Ian E.; Abucayon, Erwin G.; Ramuglia, Anthony R.; Richter-Addo, George B.; IUCrData 3 (2018) x180552–; doi:10.1107/S2414314618005527

data_1549353
_publ_section_title
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 Bis(cobaltocenium) tetrachloridocobaltate(II) dichloromethane 1.2-solvate
;
_journal_coeditor_code           PJ4006
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x180552
_journal_paper_doi               10.1107/S2414314618005527
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '[Co(C5 H5)2]2 [Co Cl4], 6/5(C H2 Cl2)'
_chemical_formula_moiety         '2(C10 H10 Co +), Cl4 Co 2-, 1.2(C H2 Cl2)'
_chemical_formula_sum            'C21.2 H22.4 Cl6.4 Co3'
_chemical_formula_weight         680.86
_chemical_name_systematic
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Bis(cobaltocenium) tetrachloridocobaltate(II) dichloromethane 1.2-solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                79.631(2)
_cell_angle_beta                 78.398(2)
_cell_angle_gamma                63.844(2)
_cell_formula_units_Z            10
_cell_length_a                   18.1419(16)
_cell_length_b                   19.9967(17)
_cell_length_c                   20.3048(17)
_cell_measurement_reflns_used    8748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.28
_cell_volume                     6441.7(10)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  ' Bruker APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74645
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         1.298
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.553
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       prism
_exptl_crystal_F_000             3394
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1378
_refine_ls_number_reflns         31791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.9300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                23455
_reflns_number_total             31791
_reflns_threshold_expression     'I > 2\s(I)'
_cod_depositor_comments
;

2019-01-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_sum            'C106 H112 Cl32 Co15'
_cod_original_formula_weight         3404.30
_cod_original_formula_moiety         '10(C10 H10 Co +), 5(Cl4 Co 2-), 6(C H2 Cl2)'
_cod_original_formula_iupac          '[Co(C5 H5)2]10 [Co Cl4]5, 6C H2 Cl2'
_cod_original_formula_units_Z            2
_cod_data_source_file            pj4006sup1.cif
_cod_data_source_block           I
_cod_database_code               1549353
_shelx_estimated_absorpt_t_min   0.396
_shelx_estimated_absorpt_t_max   0.553
_shelx_hkl_checksum              79103
_shelx_res_checksum              31320
_cod_database_fobs_code 1549353