{<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]propane-1,3-diamine}bis(thiocyanato-κ<i>N</i>)copper(II)
Xue, Ling-Wei; Zhao, Gan-Qing; Han, Yong-Jun; Chen, Li-Hua; Peng, Qin-Long; Acta Crystallographica Section E 66 (2010) m1274–; doi:10.1107/S1600536810036378

data_2227531
_publ_section_title
;
 {<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]propane-1,3-diamine}bis(thiocyanato-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           HB5636
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1274
_journal_paper_doi               10.1107/S1600536810036378
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (N C S)2 (C12 H19 N3)]'
_chemical_formula_moiety         'C14 H19 Cu N5 S2'
_chemical_formula_sum            'C14 H19 Cu N5 S2'
_chemical_formula_weight         385.00
_chemical_name_systematic
;
{<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]propane-1,3-
diamine}bis(thiocyanato-\k<i>N</i>)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.559(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.723(2)
_cell_length_b                   7.2380(12)
_cell_length_c                   18.237(3)
_cell_measurement_reflns_used    2747
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     1760.9(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13886
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3816
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0492P)^2^+0.6842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                2698
_reflns_number_total             3816
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5636.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227531
_cod_database_fobs_code          2227531