Visible light accelerated hydrosilylation of alkynes using platinum-[acyclic diaminocarbene] photocatalysts.
Gee, Jack C.; Fuller, Beth A.; Lockett, Hannah-Marie; Sedghi, Gita; Robertson, Craig M.; Luzyanin, Konstantin V.; Chemical communications (Cambridge, England) 54 (2018) 9450–9453; doi:10.1039/c8cc04287j

data_7122039
_publ_section_title
;
 Visible light accelerated hydrosilylation of alkynes using
 platinum-[acyclic diaminocarbene] photocatalysts.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9450
_journal_page_last               9453
_journal_paper_doi               10.1039/c8cc04287j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C41 H40 Cl2 N6 Pt2, C H Cl3'
_chemical_formula_sum            'C42 H41 Cl5 N6 Pt2'
_chemical_formula_weight         1197.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-05-01 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                109.7880(10)
_cell_angle_beta                 96.4340(10)
_cell_angle_gamma                99.5290(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8699(6)
_cell_length_b                   12.8241(8)
_cell_length_c                   17.0041(10)
_cell_measurement_reflns_used    6830
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.30
_cell_volume                     2163.2(2)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.478
_diffrn_reflns_theta_min         1.294
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.806
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1082 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.7982. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+2.3956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6740
_reflns_number_total             8883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04287j2.cif
_cod_data_source_block           kl_yg_mn1_blocks_again_0m
_cod_depositor_comments          'Adding full bibliography for 7122039.cif.'
_cod_database_code               7122039
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.343
_shelx_estimated_absorpt_t_min   0.106
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C013(H013)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00K(H00K), C00L(H00L), C00T(H00T), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C014(H014), C018(H018), C019(H019), C01B(H01P), C01C(H01Q),
 C01D(H01R), C01G(H01V), C01H(H01W), C01J(H01X)
2.c Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00C), C00U(H00D,H00E,H00G), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F), C012(H01G,H01H,H01I), C016(H01J,H01K,H01L), C017(H01M,H01N,H01O),
 C01F(H01S,H01T,H01U)
;
_shelx_res_checksum              79161
_olex2_submission_special_instructions 'No special instructions were received'