[Diaquasesqui(nitrato-κ<i>O</i>)hemi(perchlorato-κ<i>O</i>)copper(II)]-μ-{bis[5-methyl-3-(pyridin-2-yl)-1<i>H</i>-pyrazol-4-yl] selenide}-[triaqua(perchlorato-κ<i>O</i>)copper(II)] nitrate monohydrate
Seredyuk, Maksym; Pavlenko, Vadim A.; Znovjyak, Kateryna O.; Gumienna-Kontecka, Elzbieta; Iskenderov, Turganbay S.; Acta Crystallographica Section E 69 (2013) m314–m315; doi:10.1107/S1600536813012178

data_2237904
_publ_section_title
;
 [Diaquasesqui(nitrato-\k<i>O</i>)hemi(perchlorato-\k<i>O</i>)copper(II)]-\m-{bis[5-methyl-3-(pyridin-2-yl)-1<i>H</i>-pyrazol-4-yl]
 selenide}-[triaqua(perchlorato-\k<i>O</i>)copper(II)] nitrate monohydrate
;
_journal_coeditor_code           IS5261
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m314
_journal_page_last               m315
_journal_paper_doi               10.1107/S1600536813012178
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cu2 (Cl O4)1.5 (N O3)1.5 (C18 H16 N6 Se) (H2 O)5] N O3, H2 O'
_chemical_formula_moiety
'C18 H26 Cl1.5 Cu2 N7.5 O15.5 Se +, N O3 -, H2 O'
_chemical_formula_sum            'C18 H28 Cl1.5 Cu2 N8.5 O19.5 Se'
_chemical_formula_weight         934.72
_chemical_name_systematic
'[Diaquasesqui(nitrato-\k<i>O</i>)hemi(perchlorato-\k<i>O</i>)copper(II)]-\m-{bis[5-methyl-3-(pyridin-2-yl)-1<i>H</i>-pyrazol-4-yl] selenide}-[triaqua(perchlorato-\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                93.510(4)
_cell_angle_beta                 108.858(5)
_cell_angle_gamma                93.494(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7233(6)
_cell_length_b                   13.1987(7)
_cell_length_c                   13.3217(8)
_cell_measurement_reflns_used    6705
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      2.59
_cell_volume                     1608.93(17)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2009)'
_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_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_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       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_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    2.674
_exptl_absorpt_correction_T_max  0.7280
_exptl_absorpt_correction_T_min  0.4675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.946
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7085
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                5817
_reflns_number_total             7085
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5261.cif
_cod_data_source_block           I
_cod_original_cell_volume        1608.93(16)
_cod_database_code               2237904
_cod_database_fobs_code          2237904