(1<i>H</i>-Benzotriazole-κ<i>N</i>^3^)trichlorocobalt(III)‒1<i>H</i>-benzotriazole‒water (1/1/1)
Zhang, Ze-Feng; Li, Li-Xin; Wang, Xiao-Qing; Xie, Cheng-Zhi; Wang, Ru-Ji; Shen, Guang-Qiu; Acta Crystallographica Section E 60 (2004) m498–m500; doi:10.1107/S1600536804004982

data_2203433
_publ_section_title
;(1<i>H</i>-Benzotriazole-\k<i>N</i>^3^)trichlorocobalt(III)--1<i>H</i>-benzotriazole--water
 (1/1/1)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m498
_journal_page_last               m500
_journal_paper_doi               10.1107/S1600536804004982
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co1 Cl3 (C6 H5 N3)] , C6 H5 N3 , H2 O'
_chemical_formula_moiety         'C6 H5 Co1 Cl3 N3 , C6 H5 N3 , H2 O'
_chemical_formula_sum            'C12 H12 Cl3 Co N6 O'
_chemical_formula_weight         421.56
_chemical_name_systematic
;(1H-Benzotriazole-\kN^3^)trichlorocobalt(III)--1H-benzotriazole--water
 (1/1/1)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_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
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0279
_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_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    1.481
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.267
_refine_ls_abs_structure_details 'Flack (1983), 920 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.016(14)
_refine_ls_extinction_coef       0.0215(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0293
_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^)+(0.001P)^2^+0.65P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                4528
_reflns_number_total             4846
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6013.cif
_cod_data_source_block           I
_cod_database_code               2203433
_cod_database_fobs_code          2203433