Crystal structure of bis{μ~2~-3-(pyridin-2-yl)-5-[(1,2,4-triazol-1-yl)methyl]-1,2,4-triazolato}bis[aquanitratocopper(II)] dihydrate
Doroschuk, Roman; Acta Crystallographica Section E 72 (2016) 486–488; doi:10.1107/S2056989016003479

data_2241599
_publ_section_title
;
 Crystal structure of
 bis{\m~2~-3-(pyridin-2-yl)-5-[(1,2,4-triazol-1-yl)methyl]-1,2,4-triazolato}bis[aquanitratocopper(II)]
 dihydrate
;
_journal_coeditor_code           RZ5185
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              486
_journal_page_last               488
_journal_paper_doi               10.1107/S2056989016003479
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu2 (C10 H8 N7)2 (N O3)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C20 H20 Cu2 N16 O8, 2(H2 O)'
_chemical_formula_sum            'C20 H24 Cu2 N16 O10'
_chemical_formula_weight         775.63
_chemical_name_systematic
'Bis{\m~2~-3-(pyridin-2-yl)-5-[(1,2,4-triazol-1-yl)methyl]-1,2,4-triazolato}bis[aquanitratocopper(II)] dihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                70.1140(10)
_cell_angle_beta                 88.6311(10)
_cell_angle_gamma                66.7650(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8421(2)
_cell_length_b                   8.8636(2)
_cell_length_c                   10.5686(2)
_cell_measurement_reflns_used    6116
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.53
_cell_volume                     709.87(3)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8672
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.576
_diffrn_reflns_theta_min         2.527
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.5359
_exptl_absorpt_correction_T_min  0.5048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       prism
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.450
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.4452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                2711
_reflns_number_total             2945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5185sup1.cif
_cod_data_source_block           I
_cod_database_code               2241599
_cod_database_fobs_code          2241599
_shelx_estimated_absorpt_t_min   0.505
_shelx_estimated_absorpt_t_max   0.536
_shelx_hkl_checksum              61957
_shelx_res_checksum              17277