[Aquabis(nitrato-κ<i>O</i>)copper(II)]-μ-{bis[5-methyl-3-(pyridin-2-yl)-1<i>H</i>-pyrazol-4-yl]selenide}-[diaqua(nitrato-κ<i>O</i>)copper(II)] nitrate monohydrate
Seredyuk, Maksym; Pavlenko, Vadim A.; Gumienna-Kontecka, Elzbieta; Iskenderov, Turganbay S.; Acta Crystallographica Section E 68 (2012) m1472–m1473; doi:10.1107/S1600536812045217

data_2236914
_publ_section_title
;
 [Aquabis(nitrato-\k<i>O</i>)copper(II)]-\m-{bis[5-methyl-3-(pyridin-2-yl)-1<i>H</i>-pyrazol-4-yl]selenide}-[diaqua(nitrato-\k<i>O</i>)copper(II)]
 nitrate monohydrate
;
_journal_coeditor_code           HY2595
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1472
_journal_page_last               m1473
_journal_paper_doi               10.1107/S1600536812045217
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu2 (N O3)3 (C18 H16 N6 Se) (H2 O)3] N O3, H2 O'
_chemical_formula_moiety         'C18 H22 Cu2 N9 O12 Se +, N O3 -, H2 O'
_chemical_formula_sum            'C18 H24 Cu2 N10 O16 Se'
_chemical_formula_weight         842.51
_chemical_name_systematic
;
[Aquabis(nitrato-\k<i>O</i>)copper(II)]\m-{bis[5-methyl-3-(pyridin-2-yl)-
1<i>H</i>-pyrazol-4-yl]selenide}-[diaqua(nitrato-\k<i>O</i>)copper(II)]
nitrate monohydrate
;
_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                98.56(3)
_cell_angle_beta                 93.07(3)
_cell_angle_gamma                93.04(3)
_cell_formula_units_Z            2
_cell_length_a                   10.102(2)
_cell_length_b                   11.629(2)
_cell_length_c                   12.796(3)
_cell_measurement_reflns_used    6135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      3.49
_cell_volume                     1481.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11167
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.7155
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6511
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1001P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                5817
_reflns_number_total             6511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2595.cif
_cod_data_source_block           I
_cod_database_code               2236914
_cod_database_fobs_code          2236914