{Dimethyl [2,2'-(ethane-1,2-diyldioxy)bis(benzylidenehydrazono)]bis(dithioformato)-κ^4^<i>S</i>,<i>N</i>,<i>N</i>',<i>S</i>'}copper(II)
Mei, Guang-Quan; Huang, Ke-Long; Acta Crystallographica Section E 63 (2007) m1653–m1653; doi:10.1107/S1600536807022295

data_2213908
_publ_section_title
;{Dimethyl
 [2,2'-(ethane-1,2-diyldioxy)bis(benzylidenehydrazono)]bis(dithioformato)-\k^4^<i>S</i>,<i>N</i>,<i>N</i>',<i>S</i>'}copper(II)
;
_journal_coeditor_code           NG2251
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1653
_journal_page_last               m1653
_journal_paper_doi               10.1107/S1600536807022295
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C20 H20 N4 O2 S4)]'
_chemical_formula_moiety         'C20 H20 Cu N4 O2 S4'
_chemical_formula_sum            'C20 H20 Cu N4 O2 S4'
_chemical_formula_weight         540.23
_chemical_name_systematic
;
{Dimethyl
[2,2'-(ethane-1,2-diyldioxy)bis(benzylidenehydrazono)]bis(dithioformato)-
\k^4^S,N,N',S'}copper(II)
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.634(2)
_cell_length_b                   12.983(2)
_cell_length_c                   14.908(3)
_cell_measurement_reflns_used    516
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      3.14
_cell_volume                     2251.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5393
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.589
_refine_ls_abs_structure_details 'Flack (1983), from 942 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.005P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                1557
_reflns_number_total             1985
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2251.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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               2213908
_cod_database_fobs_code          2213908