{2-Morpholino-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-κ<i>N</i>)zinc(II)
Suleiman Gwaram, Nura; Ikmal Hisham, Nurul Azimah; Khaledi, Hamid; Mohd Ali, Hapipah; Acta Crystallographica Section E 67 (2011) m131–; doi:10.1107/S1600536810053778

data_2229255
_publ_section_title
;
 {2-Morpholino-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-\k<i>N</i>)zinc(II)
;
_journal_coeditor_code           VM2068
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m131
_journal_paper_doi               10.1107/S1600536810053778
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (N C S)2 (C13 H19 N3 O)]'
_chemical_formula_moiety         'C15 H19 N5 O S2 Zn'
_chemical_formula_sum            'C15 H19 N5 O S2 Zn'
_chemical_formula_weight         414.84
_chemical_name_systematic
;
{2-Morpholino-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-\k<i>N</i>)zinc(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                112.7020(10)
_cell_angle_beta                 91.4710(10)
_cell_angle_gamma                94.3560(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9203(2)
_cell_length_b                   13.5659(2)
_cell_length_c                   14.6957(2)
_cell_measurement_reflns_used    7261
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.48
_cell_volume                     1815.97(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15347
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.6913
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7111
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0368P)^2^+0.8172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                6171
_reflns_number_total             7111
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2068.cif
_cod_data_source_block           I
_cod_database_code               2229255
_cod_database_fobs_code          2229255