Bis(<i>N</i>-<i>sec</i>-butyl-<i>N</i>-<i>n-</i>propyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)
Alzaalouk, Amna Salem; Baba, Ibrahim; Mohamed Tahir, Mohamed Ibrahim; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) m1165–m1166; doi:10.1107/S1600536810033672

data_2227216
_publ_section_title
;
 Bis(<i>N</i>-<i>sec</i>-butyl-<i>N</i>-<i>n-</i>propyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
;
_journal_coeditor_code           BT5329
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1165
_journal_page_last               m1166
_journal_paper_doi               10.1107/S1600536810033672
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C8 H16 N S2)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C28 H40 N4 S4 Zn'
_chemical_formula_sum            'C28 H40 N4 S4 Zn'
_chemical_formula_weight         626.25
_chemical_name_systematic
;
Bis(<i>N</i>-<i>sec</i>-butyl-<i>N</i>-<i>n-</i>propyldithiocarbamato-
\k^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<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                92.727(3)
_cell_angle_beta                 90.998(3)
_cell_angle_gamma                103.368(3)
_cell_formula_units_Z            4
_cell_length_a                   13.4195(5)
_cell_length_b                   14.3946(5)
_cell_length_c                   16.6444(5)
_cell_measurement_reflns_used    25754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.2
_cell_volume                     3123.18(19)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_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 16.1952
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcaliber Eos Gemini'
_diffrn_measurement_method       '\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  0.034
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53206
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2010)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         14179
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                10260
_reflns_number_total             14179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5329.cif
_cod_data_source_block           I
_cod_original_cell_volume        3123.18(18)
_cod_database_code               2227216
_cod_database_fobs_code          2227216