Lantern-type dinuclear CrIIIPtII and VIVPtII complexes bridged by pyridine-2-thiolate. Synthesis and characterization
Ken'ichi Kitano; Rika Tanaka; Takahiro Kimura; Toshiyuki Tsuda; Seiji Shimizu; Hideaki Takagi; Takanori Nishioka; Daisuke Shiomi; Akio Ichimura; Isamu Kinoshita; Kiyoshi Isobe; Shun'ichiro Ooi; J. Chem. Soc., Dalton Trans.  (2000) 995–1000; doi:10.1039/a909241b

data_7009197
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Lantern-type dinuclear CrIIIPtII and VIVPtII complexes bridged by
 pyridine-2-thiolate. Synthesis and characterization
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              995
_journal_page_last               1000
_journal_paper_doi               10.1039/a909241b
_journal_year                    2000
_chemical_formula_moiety         'C24 H24 N4 O Pt S4 V '
_chemical_formula_sum            'C24 H24 N4 O Pt S4 V'
_chemical_formula_weight         758.75
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_audit_creation_date             'Tue May 26 17:34:27 1998'
_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                   15.350(2)
_cell_length_b                   15.350(2)
_cell_length_c                   14.270(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      12.6
_cell_volume                     3362.3(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01925
_diffrn_orient_matrix_UB_12      0.06222
_diffrn_orient_matrix_UB_13      0.00186
_diffrn_orient_matrix_UB_21      0.06222
_diffrn_orient_matrix_UB_22      0.01920
_diffrn_orient_matrix_UB_23      0.00208
_diffrn_orient_matrix_UB_31      0.00134
_diffrn_orient_matrix_UB_32      0.00222
_diffrn_orient_matrix_UB_33      -0.07002
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.150
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2719
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        -0.70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.686
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1476.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.77
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.891
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     82
_refine_ls_number_reflns         714
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0616
_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) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1022
_reflns_number_observed          714
_reflns_number_total             2719
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            a909241b.txt
_cod_data_source_block           '[Pt(4-mpyt)4VO]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00040|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) + 0.00040|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3362(1)
_cod_original_sg_symbol_H-M      'P 4/n c c    '
_cod_original_formula_sum        'C24 H24 N4 O Pt S4 V '
_cod_database_code               7009197