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_7009196
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Lantern-type dinuclear CrIIIPtII and VIVPtII complexes bridged by
 pyridine-2-thiolate. Synthesis and characterization
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_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_sum            'C28 H31 Cr N6 O Pt S4'
_chemical_formula_weight         842.92
_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             'Mon Sep 27 20:10:37 1999'
_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                   14.929(5)
_cell_length_b                   14.9289
_cell_length_c                   14.320(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.4
_cell_volume                     3191.5(19)
_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
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02764
_diffrn_orient_matrix_UB_12      0.02903
_diffrn_orient_matrix_UB_13      -0.05595
_diffrn_orient_matrix_UB_21      0.04844
_diffrn_orient_matrix_UB_22      -0.02538
_diffrn_orient_matrix_UB_23      -0.04033
_diffrn_orient_matrix_UB_31      -0.03710
_diffrn_orient_matrix_UB_32      -0.05477
_diffrn_orient_matrix_UB_33      -0.01097
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2706
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        -8.99
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1660.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.635
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1253
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0340
_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         0.0479
_reflns_number_observed          1253
_reflns_number_total             2702
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            a909241b.txt
_cod_data_source_block           '[Pt(4-mpyt)4CrOH]'
_cod_depositor_comments
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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 
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_cod_original_cell_volume        3191(1)
_cod_original_sg_symbol_H-M      'P 4/n c c    '
_cod_original_formula_sum        'C28 H31 Cr N6 O Pt S4 '
_cod_database_code               7009196