[2.1.1]-(2,6)-Pyridinophane(L)-controlled alkane C‒H bond cleavage: (L)PtMe2H+ as a precursor to the geometrically “tense” transient (L)PtMe+Electronic supplementary information (ESI) available: complete experimental and characterization data. See http://www.rsc.org/suppdata/nj/b3/b302055j/.
Vedernikov, Andrei N.; Huffman, John C.; Caulton, Kenneth G.; New Journal of Chemistry 27 (2003) 665–; doi:10.1039/b302055j

data_7050577
_publ_section_title
;
 [2.1.1]-(2,6)-Pyridinophane(L)-controlled alkane C--H bond cleavage:
 (L)PtMe2H+ as a precursor to the geometrically &#x201C;tense&#x201D;
 transient (L)PtMe+Electronic supplementary information (ESI)
 available: complete experimental and characterization data. See
 http://www.rsc.org/suppdata/nj/b3/b302055j/.
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              665
_journal_paper_doi               10.1039/b302055j
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C115 H82 B2 Cl2 F48 N6 Pt2'
_chemical_formula_weight         2942.57
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 113.129(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.2410(14)
_cell_length_b                   12.4804(5)
_cell_length_c                   24.5612(9)
_cell_measurement_reflns_used    8762
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.27
_cell_volume                     11061.9(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  10.14 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  10641
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3
_diffrn_reflns_theta_full        27.5204
_diffrn_reflns_theta_max         27.5204
_diffrn_reflns_theta_min         2.04624
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  717
_diffrn_standards_number         8763
_exptl_absorpt_coefficient_mu    2.6995
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.81
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.0000000145(14)
_refine_ls_extinction_expression
;                                                                               
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)                         
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.5410
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         10641
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^==\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                10641
_reflns_number_total             12755
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_data_source_file            b302055j.txt
_cod_data_source_block           MSC01121
_cod_original_cell_volume        11061.8(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7050577