#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005130.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_2005130 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 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 95.72(1) _cell_angle_beta 95.72(1) _cell_angle_gamma 92.54(2) _cell_formula_units_Z 2 _cell_length_a 5.579(2) _cell_length_b 8.014(2) _cell_length_c 12.014(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 102 _cell_measurement_theta_max 26.4 _cell_measurement_theta_min 14.0 _cell_volume 531.0(2) _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 0.016 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2557 _diffrn_reflns_theta_max 27.48 _diffrn_standards_decay_% 10.4 _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 0.5 _exptl_crystal_size_rad 0.2 _refine_diff_density_max 0.97 _refine_diff_density_min -0.65 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.73 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 175 _refine_ls_number_reflns 2242 _refine_ls_R_factor_obs 0.051 _refine_ls_shift/esd_max 0.02 _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 0.068 _reflns_number_observed 2242 _reflns_number_total 2439 _reflns_observed_criterion I>2\s(I) _cod_data_source_file jz1100.cif _cod_data_source_block 1 _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_database_code 2005130 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv P .4375(1) .2843(1) .8379(1) .021(1) C1 .5105(3) .1008(2) .7434(1) .022(1) C2 .7456(3) .1077(2) .6885(1) .025(1) C3 .7812(3) -.0545(2) .6163(1) .030(1) C4 .7163(3) .3241(2) .9351(1) .022(1) C5 .7498(3) .1903(2) 1.0162(1) .027(1) C6 .9681(3) .2296(3) 1.1023(2) .033(1) C7 .4711(3) .4588(2) .7502(1) .023(1) C8 .2677(3) .4576(2) .6551(1) .026(1) C9 .2799(4) .6140(2) .5936(2) .034(1) H1a .514(4) .006(3) .785(2) ? H1b .379(4) .078(2) .687(2) ? H2a .750(4) .202(3) .646(2) ? H2b .879(4) .132(2) .747(2) ? H3a .928(5) -.055(3) .583(2) ? H3b .768(4) -.149(3) .659(2) ? H3c .662(4) -.074(2) .556(2) ? H4a .700(3) .427(2) .975(2) ? H4b .862(4) .333(2) .895(2) ? H5a .761(4) .082(3) .976(2) ? H5b .610(4) .176(2) 1.053(2) ? H6a 1.109(5) .241(3) 1.067(2) ? H6b .988(5) .151(3) 1.150(2) ? H6c .954(5) .336(3) 1.143(2) ? H7a .471(4) .560(2) .797(2) ? H7b .632(4) .459(2) .723(2) ? H8a .281(4) .362(3) .605(2) ? H8b .116(4) .449(2) .685(2) ? H9a .431(5) .616(3) .560(2) ? H9b .276(4) .712(3) .647(2) ? H9c .160(5) .608(3) .533(2) ? 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 99.80(10) yes C4 P C1 102.30(10) yes C3 C2 C1 112.30(10) yes C6 C5 C4 112.80(10) yes C9 C8 C7 112.40(10) yes C7 P C1 102.30(10) yes C2 C1 P 119.00(10) yes C5 C4 P 112.60(10) yes C8 C7 P 113.10(10) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag P C1 1.853(2) yes P C7 1.847(2) yes C2 C3 1.522(2) yes C5 C6 1.518(3) yes C8 C9 1.520(2) yes P C4 1.846(2) yes C1 C2 1.527(2) yes C4 C5 1.525(2) yes C7 C8 1.528(2) yes