Cobalt(II) chloride adducts with acetonitrile, propan-2-ol and tetrahydrofuran: considerations on nuclearity, reactivity and synthetic applications
Stinghen, Danilo; Rüdiger, André Luis; Giese, Siddhartha O. K.; Nunes, Giovana G.; Soares, Jaísa F.; Hughes, David L.; Acta Crystallographica Section C 73 (2017) 104–114; doi:10.1107/S2053229617000705

data_2020728
_publ_section_title
;
 Cobalt(II) chloride adducts with acetonitrile, propan-2-ol and
 tetrahydrofuran: considerations on nuclearity, reactivity and synthetic
 applications
;
_journal_coeditor_code           KY3112
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              104
_journal_page_last               114
_journal_paper_doi               10.1107/S2053229617000705
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Co2 Cl4 (C4 H8 O1)4]'
_chemical_formula_moiety         'C16 H32 Cl4 Co2 o4'
_chemical_formula_structural     '[Cl2Co (\m-Cl)2 Co(thf)4]'
_chemical_formula_sum            'C16 H32 Cl4 Co2 O4'
_chemical_formula_weight         548.07
_chemical_name_common            'Cobalt complex 3'
_chemical_name_systematic
Di-\m-chlorido-1:2\k^4^<i>Cl</i>:<i>Cl</i>-dichlorido-2\k^2^<i>Cl</i>-tetrakis(tetrahydrofuran-1\k<i>O</i>)dicobalt(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.737(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.733(3)
_cell_length_b                   9.6318(17)
_cell_length_c                   15.993(4)
_cell_measurement_reflns_used    4769
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      3.32
_cell_volume                     2264.7(8)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP (Johnson, 1976) and ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13815
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.873
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.646
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                2302
_reflns_number_total             3970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3112sup1.cif
_cod_data_source_block           compound-3
_cod_database_code               2020728
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.870
_shelx_hkl_checksum              18074
_shelx_res_checksum              64399
_cod_database_fobs_code 2020728