[μ-1,4-Bis(1,2,4-triazol-1-ylmethyl)benzene]bis[aqua(pyridine-2,6-dicarboxylato)copper(II)] monohydrate
Dong, Gui-Ying; He, Cui-Hong; Tong-Fei, Liu; Deng, Xiao-Chen; Shi, Xiao-Ge; Acta Crystallographica Section E 67 (2011) m944–; doi:10.1107/S1600536811022756

data_2230754
_publ_section_title
;
 [\m-1,4-Bis(1,2,4-triazol-1-ylmethyl)benzene]bis[aqua(pyridine-2,6-dicarboxylato)copper(II)]
 monohydrate
;
_journal_coeditor_code           JH2295
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m944
_journal_paper_doi               10.1107/S1600536811022756
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu2 (C7 H3 N O4)2 (C12 H12 N6) (H2 O)2], H2 O'
_chemical_formula_moiety         'C26 H22 Cu2 N8 O10, H2 O'
_chemical_formula_sum            'C26 H24 Cu2 N8 O11'
_chemical_formula_weight         751.63
_chemical_name_systematic
;
[\m-1,4-Bis(1,2,4-triazol-1-ylmethyl)benzene]bis[aqua(pyridine-2,6-
dicarboxylato)copper(II)] monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.5410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9017(4)
_cell_length_b                   10.3022(9)
_cell_length_c                   30.178(3)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      3.56
_cell_measurement_theta_min      22.32
_cell_volume                     1521.0(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            7340
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_correction_T_min  0.8812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0469
_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^)+(0.1045P)^2^+1.8845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                2256
_reflns_number_total             2678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2295.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230754
_cod_database_fobs_code          2230754