Acetonitrile{2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}(thiocyanato-κ<i>N</i>)copper(II)
Li-Juan Ye; Zhong-Lu You; Acta Crystallographica Section E 63 (2007) m1837–m1837; doi:10.1107/S1600536807025342

data_2214384
_publ_section_title
Acetonitrile{2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}(thiocyanato-\k<i>N</i>)copper(II)
_journal_coeditor_code           RZ2144
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1837
_journal_page_last               m1837
_journal_paper_doi               10.1107/S1600536807025342
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C12 H16 N3 O3) (N C S) (C2 H3 N)]'
_chemical_formula_moiety         'C15 H19 Cu N5 O3 S'
_chemical_formula_sum            'C15 H19 Cu N5 O3 S'
_chemical_formula_weight         412.95
_chemical_name_systematic
;
Acetonitrile{2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenolato-
\k^3^N,N',O}(thiocyanato-\kN)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.507(2)
_cell_length_b                   11.5520(10)
_cell_length_c                   12.787(2)
_cell_measurement_reflns_used    3875
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     1843.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15401
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.3686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                3143
_reflns_number_total             4186
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2144.cif
_cod_data_source_block           I
_cod_original_cell_volume        1844.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214384
_cod_database_fobs_code          2214384