Bis(<i>N</i>,<i>N</i>-diethyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')(3,5-dimethylpyrazolato-κ<i>N</i>)zinc(II)
Chen, Yang; Li, Hong-Xi; Tang, Xiao-Yan; Liu, Cheng-Wu; Lang, Jian-Ping; Acta Crystallographica Section E 62 (2006) m2564–m2566; doi:10.1107/S1600536806035835

data_2210725
_publ_section_title
Bis(<i>N</i>,<i>N</i>-diethyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')(3,5-dimethylpyrazolato-\k<i>N</i>)zinc(II)
_journal_coeditor_code           NG2094
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2564
_journal_page_last               m2566
_journal_paper_doi               10.1107/S1600536806035835
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C5 H10 N S2)2 (C5 H8 N2)]'
_chemical_formula_moiety         'C15 H28 N4 S4 Zn'
_chemical_formula_sum            'C15 H28 N4 S4 Zn'
_chemical_formula_weight         458.08
_chemical_name_systematic
;
Bis(N,N-diethyldithiocarbamato-\k^2^S,S')(3,5-dimethylpyrazolato-\kN)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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.724(3)
_cell_length_b                   8.8631(18)
_cell_length_c                   17.464(4)
_cell_measurement_reflns_used    7229
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2070.4(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL97 and ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19685
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.8662
_exptl_absorpt_correction_T_min  0.6161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0313P)^2^+2.0654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                3428
_reflns_number_total             3789
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2094.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210725
_cod_database_fobs_code          2210725