#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179334 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323112.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323112
loop_
_publ_author_name
'Robert E. Bachman'
'David F. Andretta'
_publ_section_title
;
 Metal-Ligand Bonding in Coinage Metal-Phosphine Complexes: The Synthesis
 and Structure of Some Low-Coordinate Silver(I)-Phosphine Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5657
_journal_page_last               5663
_journal_paper_doi               10.1021/ic980726k
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C36 H30 Ag B F4 P2'
_chemical_formula_weight         719.22
_chemical_melting_point          272
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.733(9)
_cell_length_b                   12.272(4)
_cell_length_c                   24.356(9)
_cell_measurement_temperature    173(2)
_cell_volume                     6471(4)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Bruker SMART 1K CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26688
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00012(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.147
_refine_ls_goodness_of_fit_obs   1.231
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_restrained_S_obs      1.231
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_obs          0.0604
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0458P)²+13.3860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1316
_refine_ls_wR_factor_obs         0.1152
_reflns_number_observed          5847
_reflns_number_total             7863
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980726k_2.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+13.3860P] where P=(Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.0458P)^2^+13.3860P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6471.1(42)
_cod_database_code               4323112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ag1 Ag 0.264430(14) 0.48367(3) 0.124879(13) 0.02712(11) Uani 1 d . .
P1 P 0.16689(5) 0.38943(9) 0.10656(4) 0.0241(2) Uani 1 d . .
P2 P 0.34776(5) 0.60518(8) 0.10648(4) 0.0238(2) Uani 1 d . .
C111 C 0.1590(2) 0.3390(3) 0.0359(2) 0.0277(9) Uani 1 d . .
C112 C 0.1261(2) 0.2444(4) 0.0207(2) 0.0407(11) Uani 1 d . .
H112 H 0.1075(26) 0.2059(43) 0.0460(22) 0.051(16) Uiso 1 d . .
C113 C 0.1200(3) 0.2117(5) -0.0337(2) 0.0486(14) Uani 1 d . .
H113 H 0.1065(29) 0.1533(50) -0.0418(24) 0.065(20) Uiso 1 d . .
C114 C 0.1463(2) 0.2704(5) -0.0737(2) 0.0458(13) Uani 1 d . .
H114 H 0.1395(23) 0.2509(39) -0.1119(21) 0.044(14) Uiso 1 d . .
C115 C 0.1779(3) 0.3651(5) -0.0592(2) 0.0517(14) Uani 1 d . .
H115 H 0.1951(24) 0.4013(41) -0.0858(21) 0.046(15) Uiso 1 d . .
C116 C 0.1846(2) 0.3981(5) -0.0049(2) 0.0398(11) Uani 1 d . .
H116 H 0.2031(26) 0.4588(44) 0.0056(21) 0.050(16) Uiso 1 d . .
C121 C 0.1505(2) 0.2731(3) 0.1485(2) 0.0275(9) Uani 1 d . .
C122 C 0.0927(2) 0.2562(4) 0.1684(2) 0.0375(11) Uani 1 d . .
H122 H 0.0594(25) 0.3082(40) 0.1609(19) 0.045(14) Uiso 1 d . .
C123 C 0.0832(3) 0.1630(5) 0.1987(2) 0.0497(14) Uani 1 d . .
H123 H 0.0490(27) 0.1610(45) 0.2099(21) 0.052(17) Uiso 1 d . .
C124 C 0.1285(3) 0.0880(5) 0.2094(2) 0.0522(15) Uani 1 d . .
H124 H 0.1253(29) 0.0224(49) 0.2297(24) 0.067(18) Uiso 1 d . .
C125 C 0.1864(3) 0.1047(4) 0.1913(2) 0.0491(13) Uani 1 d . .
H125 H 0.2161(33) 0.0490(56) 0.1946(26) 0.085(22) Uiso 1 d . .
C126 C 0.1976(2) 0.1971(4) 0.1609(2) 0.0377(11) Uani 1 d . .
H126 H 0.2383(26) 0.2186(44) 0.1565(22) 0.055(16) Uiso 1 d . .
C131 C 0.1007(2) 0.4795(3) 0.1107(2) 0.0263(8) Uani 1 d . .
C132 C 0.0471(2) 0.4713(4) 0.0754(2) 0.0336(10) Uani 1 d . .
H132 H 0.0451(20) 0.4276(35) 0.0483(18) 0.024(11) Uiso 1 d . .
C133 C -0.0024(2) 0.5395(4) 0.0821(2) 0.0434(12) Uani 1 d . .
H133 H -0.0382(25) 0.5302(39) 0.0581(20) 0.044(14) Uiso 1 d . .
C134 C 0.0011(2) 0.6151(4) 0.1236(2) 0.0447(12) Uani 1 d . .
H134 H -0.0327(29) 0.6570(48) 0.1309(22) 0.065(18) Uiso 1 d . .
C135 C 0.0543(2) 0.6238(4) 0.1592(2) 0.0432(12) Uani 1 d . .
H135 H 0.0548(21) 0.6712(38) 0.1873(19) 0.033(12) Uiso 1 d . .
C136 C 0.1041(2) 0.5568(4) 0.1525(2) 0.0321(10) Uani 1 d . .
H136 H 0.1422(23) 0.5636(37) 0.1756(18) 0.037(12) Uiso 1 d . .
C211 C 0.3364(2) 0.6523(4) 0.0354(2) 0.0271(9) Uani 1 d . .
C212 C 0.3419(2) 0.7601(4) 0.0200(2) 0.0429(12) Uani 1 d . .
H231 H 0.3536(22) 0.8106(38) 0.0477(19) 0.034(13) Uiso 1 d . .
C213 C 0.3358(3) 0.7876(6) -0.0352(3) 0.055(2) Uani 1 d . .
H213 H 0.3371(30) 0.8486(51) -0.0405(25) 0.065(21) Uiso 1 d . .
C214 C 0.3235(2) 0.7110(5) -0.0755(2) 0.0490(15) Uani 1 d . .
H214 H 0.3165(26) 0.7267(45) -0.1114(23) 0.057(16) Uiso 1 d . .
C215 C 0.3159(2) 0.6046(5) -0.0605(2) 0.0430(13) Uani 1 d . .
H215 H 0.3071(24) 0.5501(42) -0.0873(21) 0.045(15) Uiso 1 d . .
C216 C 0.3231(2) 0.5750(4) -0.0056(2) 0.0325(10) Uani 1 d . .
H216 H 0.3170(22) 0.5026(36) 0.0043(18) 0.029(12) Uiso 1 d . .
C221 C 0.3591(2) 0.7265(3) 0.1484(2) 0.0272(9) Uani 1 d . .
C222 C 0.3116(2) 0.7644(4) 0.1778(2) 0.0333(10) Uani 1 d . .
H222 H 0.2755(23) 0.7192(39) 0.1785(18) 0.039(13) Uiso 1 d . .
C223 C 0.3185(3) 0.8605(4) 0.2072(2) 0.0428(12) Uani 1 d . .
H223 H 0.2865(32) 0.8826(52) 0.2270(25) 0.083(21) Uiso 1 d . .
C224 C 0.3721(3) 0.9187(5) 0.2078(2) 0.0509(14) Uani 1 d . .
H224 H 0.3771(27) 0.9801(46) 0.2228(22) 0.053(17) Uiso 1 d . .
C225 C 0.4208(3) 0.8807(4) 0.1801(2) 0.0512(14) Uani 1 d . .
H225 H 0.4548(28) 0.9250(47) 0.1778(23) 0.063(17) Uiso 1 d . .
C226 C 0.4146(2) 0.7853(4) 0.1505(2) 0.0413(12) Uani 1 d . .
H226 H 0.4430(24) 0.7614(41) 0.1279(20) 0.045(14) Uiso 1 d . .
C231 C 0.4225(2) 0.5384(3) 0.1106(2) 0.0241(8) Uani 1 d . .
C232 C 0.4663(2) 0.5558(4) 0.0726(2) 0.0280(9) Uani 1 d . .
H232 H 0.4556(20) 0.6034(34) 0.0441(17) 0.026(11) Uiso 1 d . .
C233 C 0.5224(2) 0.4998(4) 0.0785(2) 0.0344(10) Uani 1 d . .
H233 H 0.5483(27) 0.5071(41) 0.0525(22) 0.052(16) Uiso 1 d . .
C234 C 0.5350(2) 0.4281(4) 0.1216(2) 0.0364(11) Uani 1 d . .
H234 H 0.5666(28) 0.3922(46) 0.1239(22) 0.058(18) Uiso 1 d . .
C235 C 0.4924(2) 0.4106(4) 0.1594(2) 0.0324(10) Uani 1 d . .
H235 H 0.5016(19) 0.3635(34) 0.1895(17) 0.024(11) Uiso 1 d . .
C236 C 0.4365(2) 0.4659(3) 0.1537(2) 0.0281(9) Uani 1 d . .
H236 H 0.4085(18) 0.4527(30) 0.1771(15) 0.013(9) Uiso 1 d . .
B1 B 0.3442(2) 0.2789(5) 0.2395(2) 0.0359(12) Uani 1 d . .
F1 F 0.31049(13) 0.3551(2) 0.20680(12) 0.0507(8) Uani 1 d . .
F2 F 0.3340(12) 0.3070(23) 0.2936(9) 0.060(6) Uani 0.40 d P 1
F2A F 0.3177(6) 0.2460(19) 0.2831(6) 0.055(4) Uani 0.40 d P 2
F2B F 0.3560(29) 0.3287(38) 0.2874(16) 0.099(25) Uani 0.20 d P 3
F3 F 0.3251(12) 0.1749(16) 0.2320(13) 0.086(10) Uani 0.40 d P 1
F3A F 0.3499(10) 0.1955(13) 0.2019(6) 0.072(4) Uani 0.40 d P 2
F3B F 0.3077(16) 0.1861(35) 0.2500(27) 0.061(14) Uani 0.20 d P 3
F4 F 0.4068(13) 0.2829(29) 0.2368(15) 0.089(15) Uani 0.40 d P 1
F4A F 0.4016(6) 0.3218(14) 0.2524(8) 0.047(6) Uani 0.40 d P 2
F4B F 0.3978(29) 0.2407(67) 0.2166(19) 0.095(23) Uani 0.20 d P 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ag1 P1 156.65(4) . . ?
C121 P1 C111 105.0(2) . . ?
C121 P1 C131 104.6(2) . . ?
C111 P1 C131 104.4(2) . . ?
C121 P1 Ag1 119.02(14) . . ?
C111 P1 Ag1 110.18(14) . . ?
C131 P1 Ag1 112.45(14) . . ?
C221 P2 C231 105.2(2) . . ?
C221 P2 C211 106.0(2) . . ?
C231 P2 C211 104.0(2) . . ?
C221 P2 Ag1 118.05(14) . . ?
C231 P2 Ag1 113.11(13) . . ?
C211 P2 Ag1 109.32(14) . . ?
C116 C111 C112 118.2(4) . . ?
C116 C111 P1 119.3(3) . . ?
C112 C111 P1 122.5(3) . . ?
C113 C112 C111 120.0(5) . . ?
C114 C113 C112 121.1(5) . . ?
C113 C114 C115 119.3(5) . . ?
C114 C115 C116 120.0(5) . . ?
C115 C116 C111 121.3(5) . . ?
C126 C121 C122 119.3(4) . . ?
C126 C121 P1 118.1(3) . . ?
C122 C121 P1 122.6(3) . . ?
C123 C122 C121 119.1(5) . . ?
C124 C123 C122 121.6(5) . . ?
C123 C124 C125 120.1(5) . . ?
C124 C125 C126 119.9(5) . . ?
C125 C126 C121 120.0(5) . . ?
C136 C131 C132 119.4(4) . . ?
C136 C131 P1 117.6(3) . . ?
C132 C131 P1 123.0(3) . . ?
C133 C132 C131 120.1(4) . . ?
C134 C133 C132 120.2(4) . . ?
C133 C134 C135 120.2(5) . . ?
C136 C135 C134 119.9(5) . . ?
C135 C136 C131 120.1(4) . . ?
C212 C211 C216 118.4(4) . . ?
C212 C211 P2 123.6(4) . . ?
C216 C211 P2 117.9(3) . . ?
C213 C212 C211 119.6(5) . . ?
C214 C213 C212 121.7(6) . . ?
C213 C214 C215 119.0(5) . . ?
C214 C215 C216 120.1(5) . . ?
C215 C216 C211 121.0(5) . . ?
C222 C221 C226 119.0(4) . . ?
C222 C221 P2 119.7(3) . . ?
C226 C221 P2 121.3(3) . . ?
C223 C222 C221 120.1(5) . . ?
C224 C223 C222 120.4(5) . . ?
C223 C224 C225 120.5(5) . . ?
C226 C225 C224 119.8(5) . . ?
C225 C226 C221 120.2(5) . . ?
C236 C231 C232 118.7(4) . . ?
C236 C231 P2 117.9(3) . . ?
C232 C231 P2 123.5(3) . . ?
C233 C232 C231 119.7(4) . . ?
C234 C233 C232 120.4(4) . . ?
C235 C234 C233 120.5(4) . . ?
C234 C235 C236 119.4(4) . . ?
C235 C236 C231 121.4(4) . . ?
F2A B1 F4A 112.7(11) . . ?
F3 B1 F4 108.9(16) . . ?
F2A B1 F3A 112.2(11) . . ?
F4A B1 F3A 107.7(12) . . ?
F2A B1 F1 115.0(7) . . ?
F2B B1 F1 104.3(22) . . ?
F3 B1 F1 114.7(10) . . ?
F4A B1 F1 107.3(8) . . ?
F4 B1 F1 115.0(14) . . ?
F3A B1 F1 101.0(7) . . ?
F3 B1 F2 106.7(15) . . ?
F4 B1 F2 106.0(14) . . ?
F1 B1 F2 104.7(10) . . ?
F2B B1 F4B 113.4(33) . . ?
F1 B1 F4B 114.0(22) . . ?
F2B B1 F3B 106.2(29) . . ?
F1 B1 F3B 111.6(18) . . ?
F4B B1 F3B 107.3(34) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P2 2.4177(12) . ?
Ag1 P1 2.4219(13) . ?
P1 C121 1.810(4) . ?
P1 C111 1.822(4) . ?
P1 C131 1.824(4) . ?
P2 C221 1.810(4) . ?
P2 C231 1.814(4) . ?
P2 C211 1.822(4) . ?
C111 C116 1.386(6) . ?
C111 C112 1.397(6) . ?
C112 C113 1.380(7) . ?
C113 C114 1.374(8) . ?
C114 C115 1.380(8) . ?
C115 C116 1.380(7) . ?
C121 C126 1.398(6) . ?
C121 C122 1.399(6) . ?
C122 C123 1.387(7) . ?
C123 C124 1.356(9) . ?
C124 C125 1.384(8) . ?
C125 C126 1.387(7) . ?
C131 C136 1.389(6) . ?
C131 C132 1.390(6) . ?
C132 C133 1.385(7) . ?
C133 C134 1.367(7) . ?
C134 C135 1.389(7) . ?
C135 C136 1.380(7) . ?
C211 C212 1.383(6) . ?
C211 C216 1.389(6) . ?
C212 C213 1.382(7) . ?
C213 C214 1.367(9) . ?
C214 C215 1.369(8) . ?
C215 C216 1.381(6) . ?
C221 C222 1.388(6) . ?
C221 C226 1.403(6) . ?
C222 C223 1.381(7) . ?
C223 C224 1.364(8) . ?
C224 C225 1.384(8) . ?
C225 C226 1.376(7) . ?
C231 C236 1.389(6) . ?
C231 C232 1.401(5) . ?
C232 C233 1.395(6) . ?
C233 C234 1.380(7) . ?
C234 C235 1.378(6) . ?
C235 C236 1.387(6) . ?
B1 F2A 1.316(12) . ?
B1 F2B 1.32(3) . ?
B1 F3 1.35(2) . ?
B1 F4A 1.367(14) . ?
B1 F4 1.37(3) . ?
B1 F3A 1.39(2) . ?
B1 F1 1.393(6) . ?
B1 F2 1.40(2) . ?
B1 F4B 1.42(5) . ?
B1 F3B 1.42(4) . ?
