Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ<i>N</i>^1^]copper(II) dihydrate
Xu, Shuzhi; Shao, Wenxin; Yu, Miao; Gong, Guihua; Acta Crystallographica Section E 67 (2011) m777–; doi:10.1107/S1600536811018356

data_2230361
_publ_section_title
;
 Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-\k<i>N</i>^1^]copper(II)
 dihydrate
;
_journal_coeditor_code           HY2429
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m777
_journal_paper_doi               10.1107/S1600536811018356
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C9 H6 N3 O2)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C18 H20 Cu N6 O8, 2H2 O'
_chemical_formula_sum            'C18 H24 Cu N6 O10'
_chemical_formula_weight         547.97
_chemical_name_systematic
;
Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-\k<i>N</i>^1^]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                85.3430(10)
_cell_angle_beta                 73.2430(10)
_cell_angle_gamma                79.0320(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3001(4)
_cell_length_b                   7.9904(5)
_cell_length_c                   9.8995(6)
_cell_measurement_reflns_used    2131
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      0.99
_cell_volume                     542.61(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and MaterialsStudio (Accelrys, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3001
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             283
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0480P)^2^+0.4256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                2025
_reflns_number_total             2102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2429.cif
_cod_data_source_block           I
_cod_database_code               2230361
_cod_database_fobs_code          2230361