{<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-κ<i>N</i>)copper(II)
Suleiman Gwaram, Nura; Khaledi, Hamid; Mohd Ali, Hapipah; Acta Crystallographica Section E 67 (2011) m930–; doi:10.1107/S1600536811022057

data_2230727
_publ_section_title
;
 {<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           IS2717
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m930
_journal_paper_doi               10.1107/S1600536811022057
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (N C S)2 (C11 H17 N3)]'
_chemical_formula_moiety         'C13 H17 Cu N5 S2'
_chemical_formula_sum            'C13 H17 Cu N5 S2'
_chemical_formula_weight         370.98
_chemical_name_systematic
;
{<i>N</i>,<i>N</i>-Dimethyl-<i>N'</i>'-[1-(2-pyridyl)ethylidene]ethane-
1,2-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-
\k<i>N</i>)copper(II)
;
_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                81.222(2)
_cell_angle_beta                 87.121(2)
_cell_angle_gamma                79.702(2)
_cell_formula_units_Z            4
_cell_length_a                   10.9895(4)
_cell_length_b                   11.2172(4)
_cell_length_c                   13.7549(5)
_cell_measurement_reflns_used    3803
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.41
_cell_volume                     1648.27(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and <i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14403
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.8212
_exptl_absorpt_correction_T_min  0.5436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.808
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0704P)^2^+0.4086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                5182
_reflns_number_total             7159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is2717.cif
_cod_data_source_block           I
_cod_database_code               2230727
_cod_database_fobs_code          2230727