Bis(2,<i>S</i>-dimethyldithiocarbazate-κ^2^<i>N</i>^3^,<i>S</i>)(nitrato-κ<i>O</i>)copper(II) nitrate
Hazari, Saroj K. S.; Dey, B. K.; Ganguly, B.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m779–m780; doi:10.1107/S1600536812021423

data_2235076
_publ_section_title
;
 Bis(2,<i>S</i>-dimethyldithiocarbazate-\k^2^<i>N</i>^3^,<i>S</i>)(nitrato-\k<i>O</i>)copper(II)
 nitrate
;
_journal_coeditor_code           HG5229
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m779
_journal_page_last               m780
_journal_paper_doi               10.1107/S1600536812021423
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N O3) (C3 H8 N2 S2)2] N O3'
_chemical_formula_moiety         'C6 H16 Cu N5 O3 S4 +, N O3 -'
_chemical_formula_sum            'C6 H16 Cu N6 O6 S4'
_chemical_formula_weight         460.03
_chemical_name_systematic
;
Bis(2,<i>S</i>-dimethyldithiocarbazate-
\k^2^<i>N</i>^3^,<i>S</i>)(nitrato-\k<i>O</i>)copper(II) nitrate
;
_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                115.449(3)
_cell_angle_beta                 100.734(3)
_cell_angle_gamma                97.258(3)
_cell_formula_units_Z            4
_cell_length_a                   11.2716(4)
_cell_length_b                   12.1741(4)
_cell_length_c                   13.8970(5)
_cell_measurement_reflns_used    9482
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5019
_cell_measurement_theta_min      2.3388
_cell_volume                     1645.39(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), DIAMOND (Brandenburg, 2006) and QMol
(Gans &
Shalloway, 2001)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25371
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.949
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0751P)^2^+6.3265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                5675
_reflns_number_total             7555
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5229.cif
_cod_data_source_block           I
_cod_original_cell_volume        1645.39(10)
_cod_database_code               2235076
_cod_database_fobs_code          2235076