Crystal structure of tris(<i>trans</i>-1,2-diaminocyclohexane-κ^2^<i>N</i>,<i>N</i>')cobalt(III) trichloride monohydrate
Gallagher, Megan K.; Oliver, Allen G.; Lappin, A. Graham; Acta Crystallographica Section E 72 (2016) 49–52; doi:10.1107/S2056989015023683

data_2241439
_publ_section_title
;
 Crystal structure of
 tris(<i>trans</i>-1,2-diaminocyclohexane-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
 trichloride monohydrate
;
_journal_coeditor_code           LH5797
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              49
_journal_page_last               52
_journal_paper_doi               10.1107/S2056989015023683
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (C6 H14 N2)3] Cl3, H2 O'
_chemical_formula_moiety         'C18 H42 Co N6 3+, 3(Cl -), H2 O'
_chemical_formula_sum            'C18 H44 Cl3 Co N6 O'
_chemical_formula_weight         525.87
_chemical_name_systematic
;
Tris(<i>trans</i>-1,2-diaminocyclohexane-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
trichloride monohydrate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7857(14)
_cell_length_b                   18.7857(14)
_cell_length_c                   13.8572(12)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.83
_cell_volume                     4890.2(7)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43332
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.149
_diffrn_reflns_theta_min         1.826
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       rod
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.616
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1004 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013).
;
_refine_ls_abs_structure_Flack   0.003(7)
_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     137
_refine_ls_number_reflns         2707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+6.4309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                2416
_reflns_number_total             2707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5797sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241439.cif.

 Adding full bibliography for 2241439.cif.
;
_cod_original_cell_volume        4890.2(9)
_cod_database_code               2241439
_cod_database_fobs_code          2241439
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.952
_shelx_hkl_checksum              55964
_shelx_res_checksum              94844