Tetrakis(μ-4-tolylsulfanylacetato-κ^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>'-dimethylformamide-κ<i>O</i>)copper(II)]
Hong Su; Ya-Shuang Huang; Yi-Hang Wen; Yun-Long Feng; Acta Crystallographica Section E 62 (2006) m1071–m1073; doi:10.1107/S1600536806013602

data_2208820
_publ_section_title
Tetrakis(\m-4-tolylsulfanylacetato-\k^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>'-dimethylformamide-\k<i>O</i>)copper(II)]
_journal_coeditor_code           CI2025
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1071
_journal_page_last               m1073
_journal_paper_doi               10.1107/S1600536806013602
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C9 H9 O2 S)4 (C3 H7 N O)2]'
_chemical_formula_moiety         'C42 H50 Cu2 N2 O10 S4'
_chemical_formula_sum            'C42 H50 Cu2 N2 O10 S4'
_chemical_formula_weight         984.11
_chemical_name_systematic
;
Tetrakis(\m-4-tolylsulfanylacetato-\k^2^O:O')bis[(N,N'-
dimethylformamide-\kO)copper(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                 97.490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.997(7)
_cell_length_b                   7.808(5)
_cell_length_c                   27.066(17)
_cell_measurement_reflns_used    2295
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      1.92
_cell_volume                     2304(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14547
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5397
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0643P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                3383
_reflns_number_total             5397
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208820
_cod_database_fobs_code          2208820