#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010232.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_2010232 loop_ _publ_author_name 'Kivek\"as, R.' 'Sillanp\"a\"a, R.' 'Teixidor, F.' 'Vi\~nas, C.' 'Nu\~nez, R.' _publ_section_title ; 1-Diphenylphosphino-2-methyl-1,2-dicarba-closo-dodecaborane(12) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2027 _journal_page_last 2030 _journal_paper_doi 10.1107/S0108270194003306 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'C15 H23 B10 P' _chemical_formula_weight 342.4 _space_group_IT_number 33 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _atom_type_scat_source 'XTAL3.0 (Hall & Stewart, 1990)' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 11.057(3) _cell_length_b 12.937(2) _cell_length_c 13.639(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 16.6 _cell_measurement_theta_min 13.2 _cell_volume 1951.0(8) _diffrn_measurement_device 'Rigaku AFC-5S' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2565 _diffrn_reflns_theta_max 27.5 _diffrn_standards_decay_% 0.1 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.13 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.948 _exptl_absorpt_correction_type empirical _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.166 _exptl_crystal_description prism _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.38 _refine_diff_density_max 0.2 _refine_diff_density_min -0.2 _refine_ls_goodness_of_fit_obs 1.390 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 326 _refine_ls_number_reflns 1752 _refine_ls_R_factor_obs 0.048 _refine_ls_shift/esd_max 0.043 _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 0.047 _reflns_number_observed 1752 _reflns_number_total 2565 _reflns_observed_criterion |F|>3\s(F) _cod_data_source_file ab1140.cif _cod_data_source_block ab1140a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '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_formula_sum 'C15 H23 B10 P1' _cod_database_code 2010232 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,1/2+z 1/2+x,1/2-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 .16126(9) .38418(7) .30000 .0352(3) C(1) .0879(3) .5047(3) .3498(3) .0340(10) C(2) -.0656(4) .5029(3) .3414(4) .0420(10) B(3) .0147(5) .5752(4) .2582(4) .043(2) B(4) .1387(4) .6267(4) .3248(4) .038(2) B(5) .1306(4) .5793(4) .4465(4) .0370(10) B(6) .0023(5) .4968(4) .4542(5) .045(2) B(7) -.1204(5) .6221(4) .3104(6) .053(2) B(8) .0079(4) .7030(4) .3022(6) .046(2) B(9) .0781(5) .7065(4) .4183(5) .043(2) B(10) -.0059(5) .6251(4) .4994(5) .051(2) B(11) -.1276(5) .5742(4) .4327(5) .050(2) B(12) -.0807(5) .7028(4) .4112(5) .049(2) C(13) -.1281(5) .4066(4) .3039(8) .062(2) C(14) .1831(4) .3052(3) .4098(3) .0390(10) C(15) .2693(5) .3197(4) .4812(4) .050(2) C(16) .2779(6) .2515(5) .5606(5) .068(2) C(17) .1994(6) .1695(4) .5673(4) .066(2) C(18) .1142(5) .1537(4) .4961(4) .060(2) C(19) .1048(4) .2209(3) .4184(4) .049(2) C(20) .3141(4) .4238(3) .2643(3) .0390(10) C(21) .3532(5) .3821(4) .1765(4) .052(2) C(22) .4692(5) .3999(5) .1418(5) .065(2) C(23) .5452(5) .4621(5) .1930(5) .062(2) C(24) .5100(5) .5057(4) .2803(5) .058(2) C(25) .3942(4) .4873(3) .3153(4) .046(2) H(3) .021(3) .552(3) .186(3) .020(10) H(4) .222(3) .635(2) .285(3) .030(10) H(5) .212(3) .564(3) .485(3) .018(9) H(6) .006(4) .427(4) .489(3) .060(10) H(7) -.200(4) .619(3) .262(3) .060(10) H(8) .013(3) .764(3) .244(3) .040(10) H(9) .125(4) .768(3) .437(3) .040(10) H(10) -.007(4) .640(3) .574(4) .050(10) H(11) -.214(4) .555(3) .455(3) .040(10) H(12) -.134(3) .764(3) .427(3) .030(10) H(13A) -.218(5) .416(3) .285(4) .07(2) H(13B) -.091(6) .390(6) .240(6) .12(3) H(13C) -.120(6) .361(5) .344(5) .10(3) H(15) .318(4) .378(3) .472(3) .050(10) H(16) .337(4) .263(4) .606(4) .060(10) H(17) .203(4) .119(3) .623(4) .050(10) H(18) .061(5) .087(4) .505(4) .08(2) H(19) .039(4) .213(4) .361(4) .060(10) H(21) .308(5) .343(4) .145(4) .07(2) H(22) .491(5) .374(4) .081(5) .07(2) H(23) .621(5) .467(4) .162(4) .07(2) H(24) .558(4) .558(3) .315(4) .060(10) H(25) .372(4) .520(3) .379(4) .050(10) 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 C(1) P C(14) 102.9(2) yes C(1) P C(20) 105.1(2) yes C(14) P C(20) 104.6(2) yes P C(1) C(2) 113.1(3) yes P C(1) B(3) 112.0(3) yes P C(1) B(4) 123.4(3) yes P C(1) B(5) 129.0(3) yes P C(1) B(6) 119.2(3) yes C(1) C(2) C(13) 119.3(4) yes B(3) C(2) C(13) 117.5(5) yes B(6) C(2) C(13_) 117.7(5) yes B(7) C(2) C(13) 119.8(4) yes B(11) C(2) C(13) 120.8(4) yes P C(14) C(15) 126.5(3) yes P C(14) C(19) 115.0(4) yes C(15) C(14) C(19) 118.5(4) yes P C(20) C(21) 114.1(3) yes P C(20) C(25) 128.2(4) yes C(21) C(20) C(25) 117.6(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag P C(1) . . 1.884(4) yes P C(14) . . 1.829(4) yes P C(20) . . 1.832(4) yes C(1) C(2) . . 1.702(6) yes C(1) B(3) . . 1.745(7) yes C(1) B(4) . . 1.709(6) yes C(1) B(5) . . 1.700(7) yes C(1) B(6) . . 1.714(8) yes C(2) B(3) . . 1.718(7) yes C(2) B(6) . . 1.715(8) yes C(2) B(7) . . 1.711(7) yes C(2) B(11) . . 1.696(8) yes C(2) C(13) . . 1.513(8) yes B(3) B(4) . . 1.775(7) yes B(3) B(7) . . 1.762(8) yes B(3) B(8) . . 1.760(7) yes B(4) B(5) . . 1.771(7) yes B(4) B(8) . . 1.779(7) yes B(4) B(9) . . 1.772(8) yes B(5) B(6) . . 1.778(8) yes B(5) B(9) . . 1.787(7) yes B(5) B(10) . . 1.775(8) yes B(6) B(10) . . 1.772(8) yes B(6) B(11) . . 1.775(8) yes B(7) B(8) . . 1.766(7) yes B(7) B(11) . . 1.780(10) yes B(7) B(12) . . 1.780(10) yes B(8) B(9) . . 1.760(10) yes B(8) B(12) . . 1.780(10) yes B(9) B(10) . . 1.788(8) yes B(9) B(12) . . 1.759(7) yes B(10) B(11) . . 1.752(8) yes B(10) B(12) . . 1.772(9) yes B(11) B(12) . . 1.767(7) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag P C(1) C(2) C(13) -4.4(7) yes C(14) P C(1) C(2) 95.8(3) yes C(14) P C(1) B(5) -49.1(4) yes C(14) P C(1) B(6) 28.1(4) yes C(20) P C(1) C(2) -154.9(3) yes C(20) P C(1) B(4) -19.7(4) yes C(20) P C(1) B(5) 60.2(4) yes C(20) P C(14) C(15) -34.7(5) yes C(14) P C(20) C(25) 65.2(4) yes