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_4115775
_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 I2 Pt2 S8 '
_chemical_formula_sum            'C12 H20 I2 Pt2 S8'
_chemical_formula_weight         1064.76
_chemical_name_common            Pt2(EtCS2)4I2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Sat Mar 18 18:56:41 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 117.132(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.049(2)
_cell_length_b                   11.0619(7)
_cell_length_c                   15.772(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      12.5
_cell_volume                     2491.9(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      296
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05723
_diffrn_orient_matrix_UB_12      0.05058
_diffrn_orient_matrix_UB_13      0.01779
_diffrn_orient_matrix_UB_21      0.01355
_diffrn_orient_matrix_UB_22      -0.00368
_diffrn_orient_matrix_UB_23      0.06846
_diffrn_orient_matrix_UB_31      0.03806
_diffrn_orient_matrix_UB_32      -0.07479
_diffrn_orient_matrix_UB_33      0.00867
_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  0.016
_diffrn_reflns_av_sigmaI/netI    0.075
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7851
_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    14.317
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    2.838
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1928.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.95
_refine_diff_density_min         -1.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.278
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0332
_refine_ls_shift/esd_max         0.0030
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0378
_reflns_number_observed          4560
_reflns_number_total             7603
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja010900v_1.cif
_cod_data_source_block           Pt2(EtCS2)4I2_296K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|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) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2491.9(4)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C12 H20 I2 Pt2 S8 '
_cod_database_code               4115775