1<i>H</i>-Benzotriazol-3-ium (1<i>H</i>-benzotriazole-κ<i>N</i>^3^)trichloridocobaltate(II) monohydrate: a reformulation
Sieroń, Lesław; Acta Crystallographica Section E 64 (2008) m58–m58; doi:10.1107/S1600536807063131

data_2217085
_publ_section_title
;
 1<i>H</i>-Benzotriazol-3-ium
 (1<i>H</i>-benzotriazole-\k<i>N</i>^3^)trichloridocobaltate(II)
 monohydrate: a reformulation
;
_journal_coeditor_code           HB2664
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m58
_journal_page_last               m58
_journal_paper_doi               10.1107/S1600536807063131
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C6 H6 N3) [Co Cl3 (C6 H5 N3)], H2 O'
_chemical_formula_moiety         'C6 H6 N3 +, C6 H5 Cl3 Co N3 -, H2 O'
_chemical_formula_sum            'C12 H13 Cl3 Co N6 O'
_chemical_formula_weight         422.56
_chemical_name_systematic
;
1<i>H</i>-Benzotriazol-3-ium
(1<i>H</i>-benzotriazole-\k<i>N</i>^3^)trichloridocobalt(II) monohydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                95.450(13)
_cell_angle_beta                 95.962(8)
_cell_angle_gamma                103.989(9)
_cell_formula_units_Z            2
_cell_length_a                   6.8760(8)
_cell_length_b                   7.8033(12)
_cell_length_c                   16.657(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      5.3
_cell_volume                     855.8(2)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Bruker, 2003)'
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4906
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.263
_refine_ls_abs_structure_details 'Flack (1983), 920 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.008(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.2297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                4526
_reflns_number_total             4846
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2664.cif
_cod_data_source_block           I
_cod_database_code               2217085
_cod_database_fobs_code          2217085