#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005131.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2005131 loop_ _publ_author_name 'Bruckmann, J.' 'Kr\"uger, C.' _publ_section_title ; Tris(n-propyl)phosphine and Tris(isopropyl)phosphine ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1733 _journal_page_last 1736 _journal_paper_doi 10.1107/S0108270195017100 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'C9 H21 P' _chemical_formula_weight 160.24 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 106.19(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.622(3) _cell_length_b 14.368(2) _cell_length_c 8.928(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 102 _cell_measurement_theta_max 16.2 _cell_measurement_theta_min 8.3 _cell_volume 1062.1(5) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf--Nonius, 1989)' _computing_data_reduction 'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)' _computing_molecular_graphics ; ORTEPII (Johnson, 1976); XANADU (Roberts & Sheldrick, 1976); SYBYL (Tripos Assoc. Inc., 19??) ; _computing_publication_material 'DAESD (Davis & Harris, 1970)' _computing_structure_refinement ; SHELX93 (Sheldrick, 1993); GFMLX (Flack, 1983; Busing, Martin & Levy, 1962) ; _computing_structure_solution 'SHELX86 (Sheldrick, 1990)' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.008 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2702 _diffrn_reflns_theta_max 27.54 _diffrn_standards_decay_% 25.5 _diffrn_standards_interval_time 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.194 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.00 _exptl_crystal_density_method none _exptl_crystal_description cylindrical _exptl_crystal_size_max 0.8 _exptl_crystal_size_rad 0.3 _refine_diff_density_max 1.24 _refine_diff_density_min -1.21 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.75 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 175 _refine_ls_number_reflns 2000 _refine_ls_R_factor_obs 0.078 _refine_ls_shift/esd_max 0.03 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/\s^2^(F) _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.101 _reflns_number_observed 2000 _reflns_number_total 2440 _reflns_observed_criterion I>2\s(I) _cod_data_source_file jz1100.cif _cod_data_source_block 2 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/\s^2^(F)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1062.2(5) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2005131 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv P .0324(1) .2235(1) .8070(1) .018(1) C1 -.0922(3) .3251(2) .7159(3) .020(1) C2 -.1435(4) .3782(2) .8426(4) .027(2) C3 .0035(4) .3889(2) .6387(4) .028(2) C4 -.1166(3) .1364(2) .8386(4) .022(2) C5 -.2950(4) .1525(2) .7540(4) .029(2) C6 -.0932(4) .1236(3) 1.0133(4) .035(2) C7 .0927(3) .1715(2) .6413(3) .020(1) C8 -.0427(4) .1437(2) .4965(4) .029(2) C9 .2072(4) .0898(2) .7016(4) .027(2) H1 -.177(5) .303(3) .648(5) ? H2a -.195(5) .341(3) .911(6) ? H2b -.041(4) .410(2) .915(4) ? H2c -.219(5) .427(3) .793(5) ? H3a .050(5) .362(3) .557(5) ? H3b .129(5) .405(3) .726(5) ? H3c -.046(4) .444(3) .613(5) ? H4 -.078(4) .081(3) .809(4) ? H5a -.319(6) .160(4) .623(7) ? H5b -.349(4) .210(3) .792(5) ? H5c -.362(4) .099(3) .778(4) ? H6a -.124(8) .181(5) 1.055(8) ? H6b .023(4) .110(2) 1.069(4) ? H6c -.177(6) .077(3) 1.016(6) ? H7 .148(5) .220(3) .603(5) ? H8a -.118(4) .197(3) .463(5) ? H8b .008(4) .124(2) .411(5) ? H8c -.118(5) .090(3) .516(5) ? H9a .258(5) .064(3) .629(5) ? H9b .300(5) .109(3) .783(5) ? H9c .155(5) .039(3) .747(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C7 P C4 102.00(10) yes C4 P C1 104.70(10) yes C3 C1 P 110.5(2) yes C6 C4 C5 110.5(3) yes C5 C4 P 117.5(2) yes C9 C7 P 109.0(2) yes C7 P C1 102.90(10) yes C3 C1 C2 109.9(2) yes C2 C1 P 108.6(2) yes C6 C4 P 109.5(2) yes C9 C7 C8 111.1(3) yes C8 C7 P 117.4(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag P C1 1.860(3) yes P C7 1.856(3) yes C1 C3 1.522(4) yes C4 C6 1.527(5) yes C7 C9 1.533(4) yes P C4 1.872(3) yes C1 C2 1.529(5) yes C4 C5 1.531(4) yes C7 C8 1.534(5) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 80969