<i>catena</i>-Poly[copper(II)-μ-aqua-di-μ-benzotriazole]
Yun Gong; Xiao-Hong Huang; Zhi-Ning Xia; Mai-Xia Gao; Huai-Li Zheng; Acta Crystallographica Section E 63 (2007) m216–m218; doi:10.1107/S1600536806052822

data_2211909
_publ_section_title
;
 <i>catena</i>-Poly[copper(II)-\m-aqua-di-\m-benzotriazole]
;
_journal_coeditor_code           NG2175
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m216
_journal_page_last               m218
_journal_paper_doi               10.1107/S1600536806052822
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C6 H4 N3)2 (H2 O)]'
_chemical_formula_moiety         'Cu, (C12 H8 N6), (H4 O2)'
_chemical_formula_sum            'C12 H10 Cu N6 O'
_chemical_formula_weight         317.80
_chemical_name_systematic
;
catena-Poly[copper(II)-\m-aqua-di-\m-benzotriazole]
;
_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                 125.609(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.500(3)
_cell_length_b                   6.884(2)
_cell_length_c                   17.124(3)
_cell_measurement_reflns_used    2234
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.89
_cell_volume                     2539.7(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6003
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0483P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                1619
_reflns_number_total             2234
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2175.cif
_cod_data_source_block           I
_cod_original_cell_volume        2539.8(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211909
_cod_database_fobs_code          2211909