Bis(2-hydroxybenzoato-κ<i>O</i>)bis[3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]copper(II) dihydrate
Liu, Yan; Wang, Zuoxiang; Zhang, Hai; Acta Crystallographica Section E 67 (2011) m697–; doi:10.1107/S1600536811016126

data_2230232
_publ_section_title
;
 Bis(2-hydroxybenzoato-\k<i>O</i>)bis[3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>^1^,<i>N</i>^5^]copper(II)
 dihydrate
;
_journal_coeditor_code           BR2165
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m697
_journal_paper_doi               10.1107/S1600536811016126
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C7 H5 O3)2 (C21 H18 N4 O)2], 2H2 O'
_chemical_formula_moiety         'C56 H46 Cu N8 O8, 2(H2 O)'
_chemical_formula_sum            'C56 H50 Cu N8 O10'
_chemical_formula_weight         1058.58
_chemical_name_systematic
;
Bis(2-hydroxybenzoato-\k<i>O</i>)bis[3-(4-methoxyphenyl)-4-(4-methylphenyl)-
5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>^1^,<i>N</i>^5^]copper(II)
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                103.556(2)
_cell_angle_beta                 91.501(2)
_cell_angle_gamma                101.843(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5933(12)
_cell_length_b                   10.6467(15)
_cell_length_c                   14.578(2)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.434
_cell_volume                     1265.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9025
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.9332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'blue '
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             551
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0507P)^2^+0.3303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                3891
_reflns_number_total             4413
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2165.cif
_cod_data_source_block           I
_cod_database_code               2230232
_cod_database_fobs_code          2230232