Multiply "trapped" <sup>3</sup>[trans-Pt(PR<sub>3</sub>)<sub>2</sub>(C[triple bond, length as m-dash]CC<sub>6</sub>H<sub>4</sub>X)<sub>2</sub>]* conformers in rigid media.
Marineau-Plante, Gabriel; Juvenal, Frank; Langlois, Adam; Fortin, Daniel; Soldera, Armand; Harvey, Pierre D.; Chemical communications (Cambridge, England) 54 (2018) 976–979; doi:10.1039/c7cc09503a

data_7121051
_publ_section_title
;
 Multiply &quot;trapped&quot;
 <sup>3</sup>[trans-Pt(PR<sub>3</sub>)<sub>2</sub>(C[triple bond, length
 as m-dash]CC<sub>6</sub>H<sub>4</sub>X)<sub>2</sub>]* conformers in rigid
 media.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              976
_journal_page_last               979
_journal_paper_doi               10.1039/c7cc09503a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C40 H64 P2 Pt1'
_chemical_formula_sum            'C40 H64 P2 Pt'
_chemical_formula_weight         801.94
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-10-18T10:24:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-11-08 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.836(3)
_cell_angle_beta                 94.533(3)
_cell_angle_gamma                97.557(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2439(12)
_cell_length_b                   14.2311(18)
_cell_length_c                   15.107(2)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.49
_cell_measurement_wavelength     0.71073
_cell_volume                     1960.3(4)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.043087
_diffrn_orient_matrix_UB_12      -0.027191
_diffrn_orient_matrix_UB_13      -0.060089
_diffrn_orient_matrix_UB_21      -0.094815
_diffrn_orient_matrix_UB_22      0.023168
_diffrn_orient_matrix_UB_23      0.011282
_diffrn_orient_matrix_UB_31      0.033941
_diffrn_orient_matrix_UB_32      0.061375
_diffrn_orient_matrix_UB_33      -0.026217
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29834
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.469
_diffrn_reflns_theta_min         1.355
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.685
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.185
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     384
_refine_ls_number_reflns         8055
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          1.5
_refine_ls_shift/su_mean         0.04
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+3.6876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.053
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0
_reflns_number_gt                6448
_reflns_number_total             8055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09503a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7121049--7121052.cif.'
_cod_original_cell_volume        1960.4(4)
_cod_database_code               7121051
_shelx_estimated_absorpt_t_min   0.282
_shelx_estimated_absorpt_t_max   0.549