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_2020727
_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 (C3 H8 O1)4]'
_chemical_formula_moiety         'C12 H32 Cl4 Co2 O4'
_chemical_formula_structural     {Cl2Co(mu-Cl)2Co(HOPri)4}n
_chemical_formula_sum            'C12 H32 Cl4 Co2 O4'
_chemical_formula_weight         500.03
_chemical_name_common            'Cobalt complex 2'
_chemical_name_systematic
<i>catena</i>-Poly[[tetrakis(propan-2-ol-\k<i>O</i>)cobalt(II)]-\m-chlorido-[dichloridocobalt(II)]-\m-chlorido]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.411(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5619(9)
_cell_length_b                   9.4778(5)
_cell_length_c                   15.6842(9)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.90
_cell_volume                     2205.0(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0695
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43674
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         4.289
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2538
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.0879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                2199
_reflns_number_total             2538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3112sup1.cif
_cod_data_source_block           compound-2'
_cod_database_code               2020727
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.855
_shelx_hkl_checksum              84387
_shelx_res_checksum              55893
_cod_database_fobs_code 2020727