Synthesis, structure, and characterization of a series of Ag(i), Cu(ii) and Ni(ii) complexes based on 2,5-dimethyl-1,3,4-thiodiazole
Liu, Ju Yan; Liu, Zhong Yi; Zhang, Li Jun; Wang, You You; Yang, Pan; Wang, Ying; Ding, Bin; Zhao, Xiao Jun; CrystEngComm 15 (2013) 6413–; doi:10.1039/c3ce40672e

data_7210295
_publ_section_title
;
 Synthesis, structure, and characterization of a series of Ag(i), Cu(ii)
 and Ni(ii) complexes based on 2,5-dimethyl-1,3,4-thiodiazole
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6413
_journal_paper_doi               10.1039/c3ce40672e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C20 H44 Cl4 N9 Ni4.5 O28.5 S4'
_chemical_formula_weight         1400.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   25.7473(14)
_cell_length_b                   25.7473(14)
_cell_length_c                   23.3799(13)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.35
_cell_volume                     13422.6(13)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66807
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    2.393
_exptl_absorpt_correction_T_max  0.6461
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+64.1226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                6624
_reflns_number_total             7890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40672e.txt
_cod_data_source_block           n110906c
_cod_original_sg_symbol_H-M      P-3c1
_cod_original_formula_sum        'C20 H44 Cl4 N9 Ni4.50 O28.50 S4'
_cod_database_code               7210295