#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003261.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_2003261 loop_ _publ_author_name 'Staples, R. J.' 'Carlson, T.' 'Wang, S.' 'Fackler, Jnr, J. P.' _publ_section_title ; Dimethyldiphenylphosphonium Iodide, [PPh~2~(CH~3~)~2~]^+^.I^{-^}, and Dimethyldiphenylphosphonium Bromide, [PPh~2~(CH~3~)~2~]^+^.Br^{-^} ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 498 _journal_page_last 500 _journal_paper_doi 10.1107/S0108270194009157 _journal_volume 51 _journal_year 1995 _chemical_compound_source 'from CH~2~Cl~2~/Et~2~O' _chemical_formula_moiety 'C14 H16 Br1 P1' _chemical_formula_sum 'C14 H16 Br P' _chemical_formula_weight 295.158 _space_group_IT_number 179 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall 'P 65 2 (0 0 1)' _symmetry_space_group_name_H-M 'P 65 2 2' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_formula_units_Z 6 _cell_length_a 11.603(2) _cell_length_b 11.603(2) _cell_length_c 17.968(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 15 _cell_measurement_theta_min 12.5 _cell_volume 2094.9(8) _diffrn_measurement_device R3m/E _diffrn_measurement_method Wyckoff _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0265 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 2464 _diffrn_reflns_theta_max 22.5 _diffrn_standards_decay_% <5 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 3.00 _exptl_absorpt_correction_T_max 0.908 _exptl_absorpt_correction_T_min 0.781 _exptl_absorpt_correction_type empirical _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.40 _exptl_crystal_description 'thin needles' _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.39 _refine_diff_density_min -0.51 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.02 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 74 _refine_ls_number_reflns 757 _refine_ls_R_factor_obs 0.0390 _refine_ls_shift/esd_max 0.002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F~o~) + 0.00100F~o~^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0464 _reflns_number_observed 757 _reflns_number_total 924 _reflns_observed_criterion F~o~^2^>2\s(F~o~)^2^ _cod_data_source_file hr1009.cif _cod_data_source_block hr1009b _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(F~o~) + 0.00100F~o~^2^]' 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~o~) + 0.00100F~o~^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2094.9(9) _cod_original_formula_sum 'C14 H16 Br1 P1' _cod_database_code 2003261 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,1/2+z x-y,-y,-z y-x,y,1/2-z x-y,x,5/6+z y-x,-x,1/3+z -y,-x,1/6-z y,x,2/3-z -y,x-y,2/3+z y,y-x,1/6+z -x,y-x,1/3-z x,x-y,5/6-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Br .4703(1) .0 .0 .064(1) P .4270(1) .8540(2) .2500 .032(1) C(1) .3837(6) .7530(6) .1691(3) .055(3) C(2) .3557(6) .9597(5) .2469(3) .040(3) C(3) .4009(7) 1.0639(6) .2969(4) .059(3) C(4) .3491(10) 1.1475(7) .2960(6) .102(6) C(5) .2516(12) 1.1224(11) .2448(6) .127(10) C(6) .2067(11) 1.0240(12) .1958(5) .128(10) C(7) .2587(8) .9395(9) .1968(4) .083(5) H(1A) .4226 .6970 .1718 .080 H(1B) .2887 .6987 .1658 .080 H(1C) .4168 .8090 .1260 .080 H(3A) .4690 1.0778 .3321 .080 H(4A) .3802 1.2204 .3303 .080 H(5A) .2180 1.1830 .2446 .080 H(6A) .1361 1.0101 .1626 .080 H(7A) .2295 .8677 .1618 .080 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C(1) P C(2) . . 110.6(3) yes C(1) P C(1) . 4_555 110.2(4) yes C(2) P C(1) . 4_555 109.1(3) yes C(1) P C(2) . 4_555 109.1(3) yes C(2) P C(2) . 4_555 107.2(4) yes C(1) P C(2) 4_555 4_555 110.6(3) yes P C(2) C(3) . . 118.4(6) yes P C(2) C(7) . . 121.7(6) yes C(3) C(2) C(7) . . 119.9(8) yes C(2) C(3) C(4) . . 120.1(7) yes C(3) C(4) C(5) . . 117.7(9) yes C(4) C(5) C(6) . . 124.0(10) yes C(5) C(6) C(7) . . 119.0(10) yes C(2) C(7) C(6) . . 120.0(8) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag P C(1) 1.774(6) yes P C(2) 1.791(8) yes C(2) C(3) 1.382(9) yes C(2) C(7) 1.370(10) yes C(3) C(4) 1.370(10) yes C(4) C(5) 1.37(2) yes C(5) C(6) 1.330(10) yes C(6) C(7) 1.39(2) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 18356156