Bis(μ-<i>N</i>-benzyl-<i>N</i>-tetradecyldithiocarbamato-κ^2^<i>S</i>:<i>S</i>')bis[(<i>N</i>-benzyl-<i>N</i>-tetradecyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')zinc(II)]
Jia, Chun-Man; Yuan, Wen-Bing; Lin, Qiang; Zhang, Qi; Pei, Jie; Acta Crystallographica Section E 65 (2009) m471–; doi:10.1107/S1600536809011155

data_2221493
_publ_section_title
Bis(\m-<i>N</i>-benzyl-<i>N</i>-tetradecyldithiocarbamato-\k^2^<i>S</i>:<i>S</i>')bis[(<i>N</i>-benzyl-<i>N</i>-tetradecyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')zinc(II)]
_journal_coeditor_code           SI2160
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m471
_journal_paper_doi               10.1107/S1600536809011155
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C22 H36 N1 S2)4]'
_chemical_formula_moiety         'C88 H144 N4 S8 Zn2'
_chemical_formula_sum            'C88 H144 N4 S8 Zn2'
_chemical_formula_weight         1645.29
_chemical_name_systematic
;
Bis(\m-<i>N</i>-benzyl-<i>N</i>-tetradecyldithiocarbamato-
\k^2^<i>S</i>:<i>S</i>')bis[(<i>N</i>-benzyl-<i>N</i>-
tetradecyldithiocarbamato-\k^2^<i>S</i>,<i>S</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                85.645(4)
_cell_angle_beta                 76.913(4)
_cell_angle_gamma                73.263(4)
_cell_formula_units_Z            1
_cell_length_a                   11.0070(10)
_cell_length_b                   11.6400(10)
_cell_length_c                   18.818(2)
_cell_measurement_reflns_used    6628
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     2248.7(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku SPIDER'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15746
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.7335
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       claviform
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                7057
_reflns_number_total             7979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2160.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221493
_cod_database_fobs_code          2221493