Syntheses and structures of discrete copper(II) and cadmium(II) supramolecular complexes based on 1,4-diacylthiosemicarbazone ligands
Jiao, Chen; Zhang, Si-Si; Li, Zuo-Yin; Liu, Jian-Jun; Lin, Mei-Jin; Huang, Chang-Cang; Acta Crystallographica Section C 72 (2016) 119–123; doi:10.1107/S2053229616000310

data_2020396
_publ_section_title
;
 Syntheses and structures of discrete copper(II) and cadmium(II)
 supramolecular complexes based on 1,4-diacylthiosemicarbazone ligands
;
_journal_coeditor_code           QS3052
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              119
_journal_page_last               123
_journal_paper_doi               10.1107/S2053229616000310
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cu4 (C11 H10 N3 O3 S)2 (C2 H3 O2)2], 2C3 H7 N O'
_chemical_formula_moiety         'C26 H26 Cu4 N6 O10 S2, 2(C3 H7 N O)'
_chemical_formula_sum            'C32 H40 Cu4 N8 O12 S2'
_chemical_formula_weight         1047.00
_chemical_name_systematic
;Di-\m-acetato-bis{\m~4~-1-[(2-oxidophenyl)carbonyl]-2-(propanamidomethanethioyl)hydrazine-1,2-diido}tetracopper(II) dimethylformamide
disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                111.67(3)
_cell_angle_beta                 107.76(3)
_cell_angle_gamma                95.87(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4421(17)
_cell_length_b                   11.435(2)
_cell_length_c                   11.909(2)
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.1642
_cell_volume                     987.0(5)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2002)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2002)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2004)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8309
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         3.164
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_correction_T_min  0.7153
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(RAPID-AUTO; Rigaku, 1998)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+1.2320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                3779
_reflns_number_total             4355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3052sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2020396--2020397.cif.'
_cod_original_cell_volume        987.0(4)
_cod_database_code               2020396
_cod_database_fobs_code          2020396
_shelx_hkl_checksum              13471
_shelx_res_checksum              15974
_shelxl_version_number           2014/6