Aqua[1,8-bis(pyridin-2-yl)-3,6-dithiaoctane-κ^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>N</i>']copper(II) dinitrate acetonitrile monosolvate
Manzanera-Estrada, Mayra; Flores-Alamo, Marcos; Grevy M., Jean-Michel; Ruiz-Azuara, Lena; Ortiz-Frade, Luis; Acta Crystallographica Section E 68 (2012) m135–m136; doi:10.1107/S1600536811056145

data_2233507
_publ_section_title
;
 Aqua[1,8-bis(pyridin-2-yl)-3,6-dithiaoctane-\k^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>N</i>']copper(II)
 dinitrate acetonitrile monosolvate
;
_journal_coeditor_code           HY2502
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m135
_journal_page_last               m136
_journal_paper_doi               10.1107/S1600536811056145
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu (C16 H20 N2 S2) (H2 O)] (N O3)2, C2 H3 N'
_chemical_formula_moiety         'C16 H22 Cu N2 O S2 2+, 2(N O3 -), C2 H3 N'
_chemical_formula_sum            'C18 H25 Cu N5 O7 S2'
_chemical_formula_weight         551.09
_chemical_name_systematic
;
Aqua[1,8-bis(pyridin-2-yl)-3,6-dithiaoctane-
\k^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>N</i>']copper(II) dinitrate acetonitrile
monosolvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                79.895(4)
_cell_angle_beta                 71.500(4)
_cell_angle_gamma                69.817(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8409(5)
_cell_length_b                   10.8140(5)
_cell_length_c                   13.5141(6)
_cell_measurement_reflns_used    5580
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.47
_cell_volume                     1146.86(11)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction 2006)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      138(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8086
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                3744
_reflns_number_total             4509
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2502.cif
_cod_data_source_block           I
_cod_original_cell_volume        1146.86(10)
_cod_database_code               2233507
_cod_database_fobs_code          2233507