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_2020397
_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
'[Cd2 (C11 H12 N3 O3 S)2 (N O3)2 (C10 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C42 H40 Cd2 N12 O12 S2, 2(H2 O)'
_chemical_formula_sum            'C42 H44 Cd2 N12 O14 S2'
_chemical_formula_weight         1229.81
_chemical_name_systematic
'Bis{\m~2~-[(2-hydroxyphenyl)formamido](propanamidomethanethioyl)azanido}bis[(4,4'-bipyridine)nitratocadmium(II)] dihydrate'
_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   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                81.35(3)
_cell_angle_beta                 82.13(3)
_cell_angle_gamma                65.60(3)
_cell_formula_units_Z            1
_cell_length_a                   9.959(2)
_cell_length_b                   10.531(2)
_cell_length_c                   12.617(3)
_cell_measurement_reflns_used    11746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4752
_cell_measurement_theta_min      3.1324
_cell_volume                     1187.2(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 0.997
_diffrn_measured_fraction_theta_max 0.990
_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  0.0275
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11746
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         3.132
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(RAPID-AUTO; Rigaku, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       rod
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5381
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+1.3103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                4586
_reflns_number_total             5381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3052sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2020396--2020397.cif.'
_cod_database_code               2020397
_cod_database_fobs_code          2020397
_shelx_hkl_checksum              77631
_shelx_res_checksum              30924
_shelxl_version_number           2014/6