#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/94/2009435.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_2009435
loop_
_publ_author_name
'Staples, R.J.'
'Fackler, J.P.Jr'
'Khan, N.I.'
'Winpenny, R.E.P.'
_publ_section_title
;
 Bis(tri-n-butylphosphino)gold(I) tetraphenylborate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              191
_journal_page_last               193
_journal_paper_doi               10.1107/S0108270193007279
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C24 H54 Au1 P1,C24 H20 B1'
_chemical_formula_sum            'C48 H74 Au B P2'
_chemical_formula_weight         920.8
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 107.75(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.429(3)
_cell_length_b                   20.995(10)
_cell_length_c                   17.047(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     4918(4)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5023
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.08
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     451
_refine_ls_number_reflns         3464
_refine_ls_R_factor_obs          0.0543
_refine_ls_shift/esd_max         0.24
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = [σ²(Fₒ) + gFₒ²]⁻¹, g = 0.000963'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0612
_reflns_number_observed          3464
_reflns_number_total             4870
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            br1037.cif
_cod_data_source_block           br1037_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~) + gF~o~^2^]^-1^, g
= 0.000963' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~) + gF~o~^2^]^-1^, g = 0.000963'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C48 H74 Au1 B1 P2'
_cod_database_code               2009435
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Au .00600(10) .68430(10) .68100(10) .0820(10)
P(1) .0501(2) .7101(2) .5655(2) .0780(10)
C(1) -.0271(6) .6702(5) .4727(5) .083(6)
C(2) -.1351(6) .6799(7) .4641(7) .107(7)
C(3) -.1984(8) .6350(7) .3984(8) .124(8)
C(4) -.3065(9) .6487(10) .3842(11) .169(10)
C(5) .1751(5) .6894(5) .5690(7) .089(6)
C(6) .2068(7) .6234(5) .6060(7) .087(6)
C(7) .3097(7) .6092(7) .6022(8) .105(7)
C(8) .3423(11) .5430(7) .6381(12) .164(11)
C(9) .0386(9) .7957(3) .5425(7) .095(7)
C(10) .0884(13) .8356(3) .6189(8) .160(11)
C(11) .121(3) .9053(8) .623(3) .18(3)
C(12) .019(3) .9353(14) .592(3) .20(3)
C(11') .051(3) .9028(7) .5908(18) .16(2)
C(12') .059(3) .9517(17) .659(2) .19(2)
P(2) -.0488(2) .6583(2) .7906(2) .104(2)
C(13) -.1190(11) .7225(6) .8190(10) .144(10)
C(14) -.0614(11) .7844(7) .8433(12) .175(12)
C(15) -.1216(16) .8272(11) .8820(15) .215(16)
C(16) -.071(2) .8916(13) .903(2) .30(2)
C(17) -.1343(5) .5907(4) .7651(5) .122(8)
C(18) -.2209(5) .6072(5) .6898(6) .129(8)
C(19) -.2981(6) .5553(5) .6797(8) .170(11)
C(20) -.3941(16) .5546(15) .6094(18) .18(2)
C(20') -.3761(19) .5874(13) .609(2) .21(2)
C(21) .0316(16) .6517(11) .8971(6) .30(2)
C(22) .1033(11) .6004(11) .8897(15) .26(2)
C(23) .1948(6) .6247(4) .8719(11) .229(14)
C(24) .2663(11) .5688(7) .8947(14) .230(14)
B(1) .4841(9) .1508(7) .3100(7) .071(6)
C(31) .4753(7) .0947(3) .2391(4) .063(5)
C(32) .5542(7) .0551(3) .2427(4) .081(6)
C(33) .5482(7) .0113(3) .1798(4) .097(7)
C(34) .4633(7) .0070(3) .1134(4) .110(8)
C(35) .3844(7) .0465(3) .1097(4) .106(7)
C(36) .3904(7) .0904(3) .1726(4) .082(6)
C(41) .3854(6) .1593(5) .3401(5) .080(6)
C(42) .3712(6) .2151(5) .3794(5) .102(7)
C(43) .2887(6) .2218(5) .4051(5) .132(9)
C(44) .2205(6) .1728(5) .3915(5) .155(12)
C(45) .2346(6) .1170(5) .3523(5) .138(10)
C(46) .3171(6) .1102(5) .3266(5) .104(7)
C(51) .5095(8) .2177(4) .2653(4) .072(5)
C(52) .6033(8) .2242(4) .2593(4) .085(6)
C(53) .6267(8) .2768(4) .2190(4) .110(8)
C(54) .5563(8) .3228(4) .1846(4) .127(9)
C(55) .4625(8) .3163(4) .1906(4) .123(9)
C(56) .4391(8) .2637(4) .2309(4) .089(6)
C(61) .5696(5) .1335(5) .3987(4) .064(5)
C(62) .5692(5) .0723(6) .4305(4) .084(6)
C(63) .6404(5) .0547(5) .5031(4) .108(8)
C(64) .7119(5) .0983(5) .5438(4) .109(8)
C(65) .7122(5) .1595(5) .5120(4) .109(8)
C(66) .6410(5) .1771(5) .4395(4) .090(6)
H(32) .6126(7) .0580(3) .2884(4) .097
H(33) .6025(7) -.0160(3) .1824(4) .116
H(34) .4592(7) -.0232(3) .0701(4) .131
H(35) .3260(7) .0436(3) .0640(4) .126
H(36) .3361(7) .1176(3) .1701(4) .097
H(42) .4182(6) .2489(5) .3887(5) .128
H(43) .2790(6) .2603(5) .4321(5) .161
H(44) .1637(6) .1774(5) .4092(5) .183
H(45) .1877(6) .0832(5) .3429(5) .165
H(46) .3269(6) .0718(5) .2996(5) .125
H(52) .6518(8) .1925(4) .2830(4) .102
H(53) .6913(8) .2813(4) .2149(4) .132
H(54) .5724(8) .3590(4) .1569(4) .156
H(55) .4140(8) .3479(4) .1670(4) .155
H(56) .3745(8) .2592(4) .2351(4) .109
H(62) .5200(5) .0424(5) .4025(4) .099
H(63) .6402(5) .0126(5) .5249(4) .130
H(64) .7609(5) .0862(5) .5937(4) .123
H(65) .7614(5) .1895(5) .5400(4) .123
H(66) .6413(5) .2192(5) .4176(4) .109
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
P(1) Au P(2) 176.10(10) yes
Au P(1) C(5) 116.1(4) yes
Au P(1) C(9) 112.4(5) yes
C(5) P(1) C(9) 105.2(6) yes
C(1) C(2) C(3) 110.5(10) yes
P(1) C(5) C(6) 113.2(7) yes
C(6) C(7) C(8) 110.0(10) yes
C(9) C(10) C(11) 128.1(9) yes
C(11) C(10) C(11') 37.6(17) no
C(10) C(11) C(11') 71.2(17) no
C(10) C(11) C(12') 114(2) yes
C(11') C(11) C(12') 69.(3) no
C(11) C(12) C(12') 70.(3) no
C(10) C(11') C(11) 71.2(18) no
C(11) C(11') C(12) 115.(4) no
C(11) C(11') C(12') 74.(3) no
C(11) C(12') C(12) 66.(3) no
C(12) C(12') C(11') 32.(2) no
Au P(2) C(17) 111.2(3) yes
Au P(2) C(21) 123.3(7) yes
C(17) P(2) C(21) 110.5(8) yes
C(13) C(14) C(15) 106.0(10) yes
P(2) C(17) C(18) 109.8(6) yes
C(18) C(19) C(20) 123.0(10) yes
C(20) C(19) C(20') 27.8(16) no
C(19) C(20') C(20) 76(3) yes
C(21) C(22) C(23) 115.0(10) yes
C(31) B(1) C(41) 114.7(9) yes
C(41) B(1) C(51) 112.0(9) yes
C(41) B(1) C(61) 102.0(8) yes
B(1) C(31) C(32) 120.6(5) yes
C(32) C(31) C(36) 120.0 no
C(32) C(33) C(34) 120.0 no
C(34) C(35) C(36) 120.0 no
B(1) C(41) C(42) 120.2(6) yes
C(42) C(41) C(46) 120.0 no
C(42) C(43) C(44) 120.0 no
C(44) C(45) C(46) 120.0 no
B(1) C(51) C(52) 117.6(6) yes
C(52) C(51) C(56) 120.0 no
C(52) C(53) C(54) 120.0 no
C(54) C(55) C(56) 120.0 no
B(1) C(61) C(62) 117.5(6) yes
C(62) C(61) C(66) 120.0 no
C(62) C(63) C(64) 120.0 no
C(64) C(65) C(66) 120.0 no
B(1) C(41) C(46) 119.8(6) yes
B(1) C(61) C(66) 122.5(6) yes
Au P(1) C(1) 112.0(3) yes
C(1) P(1) C(5) 104.6(5) yes
C(1) P(1) C(9) 105.7(5) yes
P(1) C(1) C(2) 110.7(7) yes
C(2) C(3) C(4) 110.0(10) yes
C(5) C(6) C(7) 109.3(9) yes
P(1) C(9) C(10) 111.4(7) yes
C(9) C(10) C(11') 102.1(8) yes
C(10) C(11) C(12) 97(2) yes
C(12) C(11) C(11') 29.2(18) no
C(12) C(11) C(12') 44.(2) no
C(11) C(12) C(11') 36.(3) no
C(11') C(12) C(12') 99.(4) no
C(13) P(2) C(21) 91.6(9) yes
C(10) C(11') C(12) 154(3) yes
C(10) C(11') C(12') 116(2) yes
C(12) C(11') C(12') 49.(3) no
C(11) C(12') C(11') 37.(2) no
Au P(2) C(13) 113.1(5) yes
C(13) P(2) C(17) 104.1(5) yes
P(2) C(13) C(14) 113.4(9) yes
C(17) C(18) C(19) 108.2(8) yes
C(18) C(19) C(20') 96.0(10) yes
C(14) C(15) C(16) 109(2) yes
C(19) C(20) C(20') 76.(3) no
P(2) C(21) C(22) 102.0(10) yes
C(22) C(23) C(24) 104.0(10) yes
C(31) B(1) C(51) 103.9(8) yes
C(31) B(1) C(61) 112.0(9) yes
C(51) B(1) C(61) 112.7(8) yes
B(1) C(31) C(36) 119.3(5) yes
C(31) C(32) C(33) 120.0 no
C(33) C(34) C(35) 120.0 no
C(31) C(36) C(35) 120.0 no
C(41) C(42) C(43) 120.0 no
C(43) C(44) C(45) 120.0 no
C(41) C(46) C(45) 120.0 no
B(1) C(51) C(56) 122.3(6) yes
C(51) C(52) C(53) 120.0 no
C(53) C(54) C(55) 120.0 no
C(51) C(56) C(55) 120.0 no
C(61) C(62) C(63) 120.0 no
C(63) C(64) C(65) 120.0 no
C(61) C(66) C(65) 120.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au P(1) 2.310(3) yes
P(1) C(1) 1.837(8) yes
P(1) C(9) 1.837(7) yes
C(2) C(3) 1.533(17) yes
C(5) C(6) 1.532(15) yes
C(7) C(8) 1.53(2) yes
C(10) C(11) 1.53(2) yes
C(11) C(12) 1.53(5) yes
C(11) C(12') 1.57(6) yes
C(12) C(12') 1.17(5) no
B(1) C(61) 1.675(13) yes
P(2) C(13) 1.838(16) yes
P(2) C(21) 1.838(12) yes
C(14) C(15) 1.53(3) yes
C(17) C(18) 1.533(11) yes
C(19) C(20) 1.53(2) yes
C(20) C(20') 0.74(4) no
B(1) C(51) 1.690(17) yes
C(22) C(23) 1.53(2) yes
C(31) C(32) 1.395 no
C(32) C(33) 1.395 no
C(34) C(35) 1.395 no
C(41) C(42) 1.395 no
C(42) C(43) 1.395 no
C(44) C(45) 1.395 no
C(51) C(52) 1.395 no
C(52) C(53) 1.395 no
C(54) C(55) 1.395 no
C(61) C(62) 1.395 no
C(62) C(63) 1.395 no
C(64) C(65) 1.395 no
Au P(2) 2.305(4) yes
P(1) C(5) 1.837(8) yes
C(1) C(2) 1.533(13) yes
C(3) C(4) 1.531(18) yes
C(6) C(7) 1.535(16) yes
C(9) C(10) 1.531(14) yes
C(11) C(11') 0.99(5) no
C(12) C(11') 0.82(4) no
C(11') C(12') 1.53(4) yes
B(1) C(31) 1.666(15) yes
B(1) C(41) 1.664(17) yes
C(23) C(24) 1.532(17) yes
P(2) C(17) 1.843(8) yes
C(13) C(14) 1.53(2) yes
C(15) C(16) 1.53(3) yes
C(18) C(19) 1.531(13) yes
C(19) C(20') 1.53(3) yes
C(21) C(22) 1.53(3) yes
C(10) C(11') 1.532(19) yes
C(31) C(36) 1.395 no
C(33) C(34) 1.395 no
C(35) C(36) 1.395 no
C(41) C(46) 1.395 no
C(43) C(44) 1.395 no
C(45) C(46) 1.395 no
C(51) C(56) 1.395 no
C(53) C(54) 1.395 no
C(55) C(56) 1.395 no
C(61) C(66) 1.395 no
C(63) C(64) 1.395 no
C(65) C(66) 1.395 no
