Aquabis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>,<i>N</i>']copper(II) disalicylate dihydrate
Bu-Gao Zhou; Zuo-Xiang Wang; Xiao-Yong Qiu; Chun-Yi Liu; Acta Crystallographica Section E 62 (2006) m3176–m3177; doi:10.1107/S1600536806044874

data_2211498
_publ_section_title
;Aquabis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>,<i>N</i>']copper(II)
 disalicylate dihydrate
;
_journal_coeditor_code           LH2218
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3176
_journal_page_last               m3177
_journal_paper_doi               10.1107/S1600536806044874
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C16 H16 N4)2 (H2 O)] (C7 H5 O3)2, 2H2 O'
_chemical_formula_moiety         'C32 H34 Cu N8 O 2+, 2(C7 H5 O3 -), 2(H2 O)'
_chemical_formula_sum            'C46 H48 Cu N8 O9'
_chemical_formula_weight         920.46
_chemical_name_systematic
;
Aquabis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4H-1,2,4-triazole-
\k^2^N,N']copper(II) disalicylate dihydrate
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                106.716(11)
_cell_angle_beta                 100.195(12)
_cell_angle_gamma                92.669(14)
_cell_formula_units_Z            2
_cell_length_a                   10.076(9)
_cell_length_b                   12.845(11)
_cell_length_c                   18.337(16)
_cell_measurement_reflns_used    2959
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.31
_cell_volume                     2225(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20846
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.8874
_exptl_absorpt_correction_T_min  0.8598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0600
_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^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                7180
_reflns_number_total             8763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2218.cif
_cod_data_source_block           I
_cod_database_code               2211498
_cod_database_fobs_code          2211498