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_2020726
_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
'[Co (C2 H3 N)4 (C4 H8 O)2], 2[Co Cl3 (C2 H3 N)]'
_chemical_formula_moiety         'C16 H28 Co N4 O2, 2(C2 H3 Cl3 Co N)'
_chemical_formula_structural
'[Co (C2 H3 N)4 (C4 H8 O)2], 2[Co Cl3 (C2 H3 N)]'
_chemical_formula_sum            'C20 H34 Cl6 Co3 N6 O2'
_chemical_formula_weight         780.02
_chemical_name_common            'Cobalt complex, 1'
_chemical_name_systematic
;
Tetrakis(acetonitrile-\k<i>N</i>)bis(tetrahydrofuran-\k<i>O</i>)cobalt(II)
bis[(acetonitrile-\k<i>N</i>)trichloridocobaltate(II)]
;
_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-2014/7
_cell_angle_alpha                99.665(3)
_cell_angle_beta                 104.290(3)
_cell_angle_gamma                93.968(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7669(6)
_cell_length_b                   9.1516(6)
_cell_length_c                   12.4114(9)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.72
_cell_volume                     837.10(11)
_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 0.998
_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  0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.589
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            'translucent intense blue'
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             395
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0242P)^2^+0.4147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                3389
_reflns_number_total             3836
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3112sup1.cif
_cod_data_source_block           compound-1
_cod_original_cell_volume        837.09(11)
_cod_database_code               2020726
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.833
_shelx_hkl_checksum              28735
_shelx_res_checksum              26221
_cod_database_fobs_code 2020726