Metal-Ligand Cooperative C-H Bond Formation by Cyclopentadienone Platinum Complexes.
Higashi, Takuya; Ando, Hideaki; Kusumoto, Shuhei; Nozaki, Kyoko; Journal of the American Chemical Society 141 (2019) 2247–2250; doi:10.1021/jacs.8b13829

data_4128211
_publ_section_title
;
 Metal-Ligand Cooperative C-H Bond Formation by Cyclopentadienone Platinum
 Complexes.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2247
_journal_page_last               2250
_journal_paper_doi               10.1021/jacs.8b13829
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C44 H37 O P Pt'
_chemical_formula_weight         807.79
_chemical_name_common            PtMe2_Ptethered
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   17.567(6)
_cell_measurement_reflns_used    9762
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_cell_measurement_theta_min      2.4
_cell_volume                     3367.1(18)
_computing_cell_refinement
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Rigaku CrystalClear-SM Expert 2.0 r3
;
_computing_data_collection
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Rigaku CrystalClear-SM Expert 2.0 r3
;
_computing_data_reduction
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Rigaku CrystalClear-SM Expert 2.0 r3
;
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
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'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
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Rigaku CrystalClear-SM Expert 2.0 r3
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1242
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33167
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.352
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    4.250
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.327
_refine_diff_density_min         -2.392
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5906
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+65.1151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5511
_reflns_number_total             5906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b13829_si_001.cif
_cod_data_source_block           PtMe2_Ptethered
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4128211
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              65837
_shelx_hkl_checksum              83329