A triclinic polymorph of tricyclohexylphosphane sulfide: crystal structure and Hirshfeld surface analysis
Tan, Yi Jiun; Yeo, Chien Ing; Halcovitch, Nathan R.; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 73 (2017) 493–499; doi:10.1107/S205698901700353X

data_2242074
_publ_section_title
;
 A triclinic polymorph of tricyclohexylphosphane sulfide: crystal
 structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7665
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              493
_journal_page_last               499
_journal_paper_doi               10.1107/S205698901700353X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C18 H33 P S'
_chemical_formula_sum            'C18 H33 P S'
_chemical_formula_weight         312.47
_chemical_name_common
;
Tricyclohexylphosphane sulfide
;
_chemical_name_systematic
;
Tricyclohexyl-\l^5^-phosphanethione
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                103.430(7)
_cell_angle_beta                 98.467(7)
_cell_angle_gamma                91.912(7)
_cell_formula_units_Z            2
_cell_length_a                   6.6400(5)
_cell_length_b                   10.8089(9)
_cell_length_c                   12.8818(10)
_cell_measurement_reflns_used    4800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4950
_cell_measurement_theta_min      3.6660
_cell_volume                     887.26(13)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>QMol</i> (Gans & Shalloway,
2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Mo at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8658
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.657
_diffrn_reflns_theta_min         2.832
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0433P)^2^+0.4808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3739
_reflns_number_total             4208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7665sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        887.26(12)
_cod_database_code               2242074
_cod_database_fobs_code          2242074
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              35340
_shelx_res_checksum              60992