Metallic Behavior and Periodical Valence Ordering in a MMX Chain Compound, Pt2(EtCS2)4I
Minoru Mitsumi; Tomoko Murase; Hideyuki Kishida; Tetsuya Yoshinari; Yoshiki Ozawa; Koshiro Toriumi; Takuya Sonoyama; Hiroshi Kitagawa; Tadaoki Mitani; Journal of the American Chemical Society 123 (2001) 11179–11192; doi:10.1021/ja010900v

data_4115776
_publ_section_title
;
 Metallic Behavior and Periodical Valence Ordering in a MMX Chain
 Compound, Pt2(EtCS2)4I
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11179
_journal_page_last               11192
_journal_paper_doi               10.1021/ja010900v
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C12 H20 I Pt2 S8 '
_chemical_formula_sum            'C12 H20 I Pt2 S8'
_chemical_formula_weight         937.85
_chemical_name_common            Pt2(EtCS2)4I
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Sat Mar 18 18:59:42 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 125.317(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.369(2)
_cell_length_b                   8.5903(6)
_cell_length_c                   18.440(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    115
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.9
_cell_volume                     2245.0(5)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      115
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.06902
_diffrn_orient_matrix_UB_12      -0.00364
_diffrn_orient_matrix_UB_13      0.04871
_diffrn_orient_matrix_UB_21      -0.01433
_diffrn_orient_matrix_UB_22      0.00674
_diffrn_orient_matrix_UB_23      0.04520
_diffrn_orient_matrix_UB_31      -0.00300
_diffrn_orient_matrix_UB_32      -0.11616
_diffrn_orient_matrix_UB_33      0.00109
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3563
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.514
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.190
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.775
_exptl_crystal_description       plate
_exptl_crystal_F_000             1716.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.44
_refine_diff_density_min         -5.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.708
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2853
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0258
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0398
_reflns_number_observed          2853
_reflns_number_total             3467
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja010900v_2.cif
_cod_data_source_block           Pt2(EtCS2)4I_115K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00031|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) + 0.00031|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2244.9(5)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C12 H20 I Pt2 S8 '
_cod_database_code               4115776