(Bipyridine-κ^2^<i>N</i>,<i>N</i>')chlorido[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>']zinc(II)
Mohamad, Fatin Allia; Baba, Ibrahim; Mohamed Tahir, Mohamed Ibrahim; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m958–m959; doi:10.1107/S1600536812027626

data_2235369
_publ_section_title
;
 (Bipyridine-\k^2^<i>N</i>,<i>N</i>')chlorido[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']zinc(II)
;
_journal_coeditor_code           BT5940
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m958
_journal_page_last               m959
_journal_paper_doi               10.1107/S1600536812027626
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C6 H12 N O S2) Cl (C10 H8 N2)]'
_chemical_formula_moiety         'C16 H20 Cl N3 O S2 Zn'
_chemical_formula_sum            'C16 H20 Cl N3 O S2 Zn'
_chemical_formula_weight         435.29
_chemical_name_systematic
;
(Bipyridine-\k^2^<i>N</i>,<i>N</i>')chlorido[<i>N</i>-(2-hydroxyethyl)-
<i>N</i>-isopropyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']zinc(II)
;
_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                90.00
_cell_angle_beta                 114.423(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5008(10)
_cell_length_b                   8.6216(4)
_cell_length_c                   15.9905(9)
_cell_measurement_reflns_used    4897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7442
_cell_measurement_theta_min      2.3575
_cell_volume                     1820.2(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'ORTEP-3 for Windows (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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11927
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4061
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0245P)^2^+1.5375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                3603
_reflns_number_total             4061
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5940.cif
_cod_data_source_block           I
_cod_original_cell_volume        1820.25(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235369
_cod_database_fobs_code          2235369