A new copper(II) complex based on 1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole
Yang, Huai-xia; Zhang, Jun; Zhao, Dong; Acta Crystallographica Section E 67 (2011) m602–; doi:10.1107/S1600536811013511

data_2229942
_publ_section_title
;
 A new copper(II) complex based on
 1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole
;
_journal_coeditor_code           BV2183
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m602
_journal_paper_doi               10.1107/S1600536811013511
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (S O4) (C9 H8 N6) (H2 O)4], 1.5H2 O'
_chemical_formula_moiety         'C9 H16 Cu N6 O8 S, 1.5(H2 O)'
_chemical_formula_sum            'C9 H19 Cu N6 O9.5 S'
_chemical_formula_weight         458.90
_chemical_name_systematic
;
tetraaqua{1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole-
\k<i>N</i>^4^}(sulfato-\k<i>O</i>)copper(II) sesquihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.496(3)
_cell_length_b                   8.662(2)
_cell_length_c                   31.543(6)
_cell_measurement_reflns_used    4587
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8724
_cell_measurement_theta_min      2.5831
_cell_volume                     3413.7(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            13448
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.8101
_exptl_absorpt_correction_T_min  0.7581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear, Rigaku/MSC, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+1.5470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                3502
_reflns_number_total             4046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2183.cif
_cod_data_source_block           I
_cod_original_cell_volume        3413.7(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C9 H19 Cu N6 O9.50 S'
_cod_database_code               2229942
_cod_database_fobs_code          2229942