Bis(<i>N</i>-isopropyl-<i>N</i>-methyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc
Wahab, Nor Asiken Abdul; Baba, Ibrahim; Mohamed Tahir, Mohamed Ibrahim; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) m553–m554; doi:10.1107/S1600536811012499

data_2230000
_publ_section_title
;
 Bis(<i>N</i>-isopropyl-<i>N</i>-methyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc
;
_journal_coeditor_code           HB5835
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m553
_journal_page_last               m554
_journal_paper_doi               10.1107/S1600536811012499
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C5 H10 N S2)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C22 H28 N4 S4 Zn'
_chemical_formula_sum            'C22 H28 N4 S4 Zn'
_chemical_formula_weight         542.09
_chemical_name_systematic
;
Bis(<i>N</i>-isopropyl-<i>N</i>-methyldithiocarbamato-
\k^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc
;
_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
_cell_angle_beta                 101.738(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8015(3)
_cell_length_b                   16.6316(4)
_cell_length_c                   13.7505(3)
_cell_measurement_reflns_used    11977
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     2642.48(11)
_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      150(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Xcaliber Eos Gemini'
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33394
_diffrn_reflns_theta_full        27.5
_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    1.262
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.036
_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^)+(0.0376P)^2^+1.5727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.083
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                4814
_reflns_number_total             6001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5835.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230000
_cod_database_fobs_code          2230000