Crystal and Solution Structures of N,N-Dimethylthioformamide-Solvated Copper(I), Silver(I), and Gold(I) Ions Studied by X-ray Diffraction, X-ray Absorption, and Vibrational Spectroscopy
Christina M. V. Stålhandske; Claes I. Stålhandske; Ingmar Persson; Magnus Sandström; Farideh Jalilehvand; Inorganic Chemistry 40 (2001) 6684–6693; doi:10.1021/ic010226i

data_4320747
_publ_section_title
;
 Crystal and Solution Structures of N,N-Dimethylthioformamide-Solvated
 Copper(I), Silver(I), and Gold(I) Ions Studied by X-ray Diffraction,
 X-ray Absorption, and Vibrational Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6684
_journal_page_last               6693
_journal_paper_doi               10.1021/ic010226i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C12 H28 Cl Cu N4 O8 S4'
_chemical_formula_weight         519.634
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_date             'Mon Feb 14 12:09:46 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.
_cell_angle_beta                 104.35(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.428(2)
_cell_length_b                   9.605(2)
_cell_length_c                   15.096(3)
_cell_measurement_reflns_used    2025
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0.0
_cell_volume                     1183.9(5)
_computing_cell_refinement       'CAD4 Diffractometer Control'
_computing_data_collection       'CAD4 Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    teXsan
_diffrn_ambient_temperature      298
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.02835
_diffrn_orient_matrix_UB_12      -0.01021
_diffrn_orient_matrix_UB_13      -0.05635
_diffrn_orient_matrix_UB_21      0.13628
_diffrn_orient_matrix_UB_22      0.01766
_diffrn_orient_matrix_UB_23      0.01818
_diffrn_orient_matrix_UB_31      -0.02827
_diffrn_orient_matrix_UB_32      -0.13467
_diffrn_orient_matrix_UB_33      -0.00367
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.53
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2872
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -16.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       rod
_exptl_crystal_F_000             480.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         -0.42
_refine_diff_density_min         0.38
_refine_ls_extinction_coef       12.69117
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.746
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2025
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         1.2162
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          2925
_reflns_number_total             2872
_reflns_observed_criterion       2.00
_cod_data_source_file            ic010226i_1.cif
_cod_data_source_block           Cu(DMTF)4_ClO4_RT
_cod_original_cell_volume        1183.9(9)
_cod_original_sg_symbol_H-M      'P 2/n '
_cod_original_formula_sum        'C12 H28 Cu Cl N4 O8 S4'
_cod_database_code               4320747