Preparation, Spectroscopic Characterization, and Molecular Structure of Copper(I) Aliphatic Thiolate Complexes
Kiyoshi Fujisawa; Sadako Imai; Nobumasa Kitajima; Yoshihiko Moro-oka; Inorganic Chemistry 37 (1998) 168–169; doi:10.1021/ic971317b

data_4322628
_publ_contact_author
;
    Dr. Kiyoshi Fujisawa
    Research Laboratory of Resources Utilization
    Tokyo Institute of Technology
    4259 Nagatsuta Midori-ku, Yokohama 226, Japan 
;
_publ_contact_author_email       ' kfujisaw@res.titech.ac.jp '
_publ_contact_author_fax         ' 81 45 924 5229 '
_publ_contact_author_phone       ' 81 45 924 5226 '
_publ_section_title
;
 Preparation, Spectroscopic Characterization, and Molecular Structure of
 Copper(I) Aliphatic Thiolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              168
_journal_page_last               169
_journal_paper_doi               10.1021/ic971317b
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C68 H110 Cu5 N S6'
_chemical_formula_weight         1451.71
_chemical_name_common            '[NEt4][Cu5(SAd)6]'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_date             'Thu Sep 18 16:22:39 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.004(2)
_cell_length_b                   22.181(9)
_cell_length_c                   23.679(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      10.0
_cell_measurement_theta_min      7.5
_cell_volume                     6830(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'SAPI 91'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku 5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01070
_diffrn_orient_matrix_UB_12      0.03230
_diffrn_orient_matrix_UB_13      0.04614
_diffrn_orient_matrix_UB_21      -0.04379
_diffrn_orient_matrix_UB_22      0.00855
_diffrn_orient_matrix_UB_23      0.00960
_diffrn_orient_matrix_UB_31      0.04614
_diffrn_orient_matrix_UB_32      -0.02583
_diffrn_orient_matrix_UB_33      0.06076
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6534
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -0.58
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  1.119
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             3064.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.150
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     719
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.0170
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0410
_reflns_number_observed          4128
_reflns_number_total             6534
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic971317b_2.cif
_cod_data_source_block           IC971317B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6830(6)
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        'C68 H110 Cu5 N S6 '
_cod_database_code               4322628