Two bicyclic dinuclear complexes generated from 3,3'-[1,3,4-thiadiazole-2,5-diyldi(thiomethylene)]dibenzoic acid (<i>L</i>) and dimethylformamide (DMF): [Cu(<i>L</i>)(DMF)]~2~ and [Zn(<i>L</i>)(DMF)]~2~
Wang, Ping; Ma, Jian-Ping; Li, Xiao-Yan; Huang, Ru-Qi; Dong, Yu-Bin; Acta Crystallographica Section C 65 (2009) m78–m81; doi:10.1107/S0108270108043667

data_2016988
_publ_section_title
;
 Two bicyclic dinuclear complexes generated from
 3,3'-[1,3,4-thiadiazole-2,5-diyldi(thiomethylene)]dibenzoic acid
 (<i>L</i>) and dimethylformamide (DMF): [Cu(<i>L</i>)(DMF)]~2~ and
 [Zn(<i>L</i>)(DMF)]~2~
;
_journal_coeditor_code           SQ3180
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m78
_journal_page_last               m81
_journal_paper_doi               10.1107/S0108270108043667
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C18 H12 N2 O4 S3)2 (C3 H7 N O)2]'
_chemical_formula_moiety         'C42 H38 Cu2 N6 O10 S6'
_chemical_formula_sum            'C42 H38 Cu2 N6 O10 S6'
_chemical_formula_weight         1106.22
_chemical_melting_point_gt       525
_chemical_melting_point_lt       527
_chemical_name_systematic
;
bis{\m-3,3'-[1,3,4-thiadiazole-2,5-
diyldi(thiomethylene)]dibenzoato}bis[(<i>N</i>,<i>N</i>-
dimethylformamide)copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.699(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.092(4)
_cell_length_b                   11.165(4)
_cell_length_c                   18.426(7)
_cell_measurement_reflns_used    1230
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.138
_cell_measurement_theta_min      2.213
_cell_volume                     2279.4(14)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11616
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.9051
_exptl_absorpt_correction_T_min  0.7332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0713
_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^)+(0.0804P)^2^+3.9668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                2921
_reflns_number_total             4232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq3180.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_cell_volume        2279.5(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016988
_cod_database_fobs_code          2016988