Anthracene as a Launchpad for a Phosphinidene Sulfide and for Generation of a Phosphorus-Sulfur Material Having the Composition P<sub>2</sub>S, a Vulcanized Red Phosphorus That Is Yellow.
Transue, Wesley J.; Nava, Matthew; Terban, Maxwell W.; Yang, Jing; Greenberg, Matthew W.; Wu, Gang; Foreman, Elizabeth S.; Mustoe, Chantal L.; Kennepohl, Pierre; Owen, Jonathan S.; Billinge, Simon J. L.; Kulik, Heather J.; Cummins, Christopher C.; Journal of the American Chemical Society 141 (2019) 431–440; doi:10.1021/jacs.8b10775

data_4133527
_publ_section_title
;
 Anthracene as a Launchpad for a Phosphinidene Sulfide and for Generation
 of a Phosphorus-Sulfur Material Having the Composition P<sub>2</sub>S, a
 Vulcanized Red Phosphorus That Is Yellow.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              431
_journal_page_last               440
_journal_paper_doi               10.1021/jacs.8b10775
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C44 H49 O P3 Pt S'
_chemical_formula_weight         913.89
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.066(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3750(6)
_cell_length_b                   10.7086(4)
_cell_length_c                   22.9666(9)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.53
_cell_volume                     3965.3(3)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Photon2 CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10492
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.415
_diffrn_reflns_theta_min         1.801
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    3.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.647075
_exptl_transmission_factor_min   0.455124
_refine_diff_density_max         2.763
_refine_diff_density_min         -3.282
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         10492
_refine_ls_number_restraints     829
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0145P)^2^+35.8599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10054
_reflns_number_total             10492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b10775_si_001.cif
_cod_data_source_block           P8_18072_5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4133527
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.459
_shelx_estimated_absorpt_t_max   0.662
_shelx_res_checksum              16477
_shelx_hkl_checksum              4381