Cyclic dimerization of tetracyanoethylene promoted on linear triplatinum centres leading to novel nitrene-bridged Pt3 complexes
Tanase, Tomoaki; Hamaguchi, Makiko; Ara Begum, Rowshan; Goto, Eri; Chemical Communications  (2001) 1072–; doi:10.1039/b101805l

data_7114894
_publ_section_title
;
 Cyclic dimerization of tetracyanoethylene promoted on linear triplatinum
 centres leading to novel nitrene-bridged Pt3 complexes
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1072
_journal_paper_doi               10.1039/b101805l
_journal_year                    2001
_chemical_formula_moiety         '[Pt3dpmp2(tcne2)(XylNC)2](PF6)2.Me2CO '
_chemical_formula_sum            'C97 H82 F12 N10 O P8 Pt3'
_chemical_formula_weight         2464.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Feb  8 14:20:03 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.90(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.872(4)
_cell_length_b                   53.16(1)
_cell_length_c                   15.130(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    155.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     11052(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  teXsan
_computing_structure_refinement  SHELXL93
_computing_structure_solution    DIFDIF
_diffrn_ambient_temperature      155.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.06139
_diffrn_orient_matrix_UB_12      0.00033
_diffrn_orient_matrix_UB_13      -0.02755
_diffrn_orient_matrix_UB_21      -0.03334
_diffrn_orient_matrix_UB_22      -0.00921
_diffrn_orient_matrix_UB_23      -0.05355
_diffrn_orient_matrix_UB_31      -0.01967
_diffrn_orient_matrix_UB_32      0.01665
_diffrn_orient_matrix_UB_33      -0.02908
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.075
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_diffrn_reflns_number            15082
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        -5.73
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.955
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_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   psi-scan
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_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4816.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.69
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_refine_diff_density_rms         0.21
_refine_ls_extinction_coef       0.0003
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.5750
_refine_ls_shift/su_mean         0.0130
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0889P)^2^+230.9415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2270
_reflns_number_gt                10081
_reflns_number_total             14355
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b101805l.txt
_cod_data_source_block           '[Pt3dpmp2(tcne2)(XylNC)2](PF6)2.Me2CO'
_cod_depositor_comments
;
The following automatic conversions were performed:
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Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        11050(4)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C97 H82 F12 N10 O P8 Pt3 '
_cod_database_code               7114894