Aqua(hexamethylenetetramine-κ<i>N</i>)bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
Shang, Wei-Li; Bai, Yan; Ma, Chao-Zhong; Li, Zhi-Min; Acta Crystallographica Section E 64 (2008) m1184–m1185; doi:10.1107/S160053680802357X

data_2219233
_publ_section_title
Aqua(hexamethylenetetramine-\k<i>N</i>)bis(methanol-\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)
_journal_coeditor_code           BH2177
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1184
_journal_page_last               m1185
_journal_paper_doi               10.1107/S160053680802357X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (N C S)2 (C6 H12 N4) (C H4 O)2 (H2 O)]'
_chemical_formula_moiety         'C10 H22 Co N6 O3 S2'
_chemical_formula_sum            'C10 H22 Co N6 O3 S2'
_chemical_formula_weight         397.39
_chemical_name_systematic
Aqua(hexamethylenetetramine-\kN)bis(methanol-\kO)bis(thiocyanato-\kN)cobalt(II)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1128(8)
_cell_length_b                   15.3684(9)
_cell_length_c                   15.9839(9)
_cell_measurement_reflns_used    7990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.34
_cell_volume                     3466.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20785
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+1.3724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                3528
_reflns_number_total             4287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2177.cif
_cod_data_source_block           I
_cod_database_code               2219233
_cod_database_fobs_code          2219233