#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008991.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_7008991
loop_
_publ_author_name
'Corcoran, Christopher'
'Fawcett, John'
'Friedrichs, Steffi'
'Holloway, John H.'
'Hope, Eric G.'
'Russell, David R.'
'Saunders, Graham C.'
'Stuart, Alison M.'
_publ_section_title
;
 Structural and electronic impact of fluorine in the ortho positions of
 triphenylphosphine and 1,2-bis(diphenylphosphino)ethane; a comparison
 of 2,6-difluorophenyl- with pentafluorophenyl-phosphines
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              161
_journal_paper_doi               10.1039/a907759f
_journal_year                    2000
_chemical_formula_sum            'C24 H28 Cl2 F2 P2 Pt'
_chemical_formula_weight         682.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.05(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.984(2)
_cell_length_b                   15.583(4)
_cell_length_c                   16.459(4)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.2
_cell_volume                     2504.3(10)
_computing_cell_refinement       'XSCANS (Fait, 1991)'
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'XSCANS (Fait, 1991)'
_computing_molecular_graphics    'SHELXTL/PC ver5.0 (Sheldrick, 1996)'
_computing_publication_material  'SHELXTL/PC ver5.0 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXTL/PC ver5.0 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXTL/PC ver5.0 (Sheldrick, 1996)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5127
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.969
_exptl_absorpt_correction_T_max  0.142
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   'psi scan (XEMP; SHELXTL/PC)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         2.104
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_obs          0.0477
_refine_ls_shift/esd_max         0.026
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²+22.7662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1132
_refine_ls_wR_factor_obs         0.1020
_reflns_number_observed          3437
_reflns_number_total             4517
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907759f.txt
_cod_data_source_block           96109
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+22.7662P] 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^)+(0.0497P)^2^+22.7662P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Pt1 Pt 0.62044(4) 0.18052(2) 0.85570(2) 0.02139(12) Uani 1 d . .
Cl1 Cl 0.4070(3) 0.2047(2) 0.7713(2) 0.0368(6) Uani 1 d . .
Cl2 Cl 0.8304(3) 0.1646(2) 0.9421(2) 0.0425(7) Uani 1 d . .
P1 P 0.5652(4) 0.2665(2) 0.9569(2) 0.0533(9) Uani 1 d D .
P2 P 0.6768(2) 0.08465(15) 0.75948(14) 0.0200(5) Uani 1 d . .
F12 F 0.8060(6) -0.0350(4) 0.8916(3) 0.042(2) Uani 1 d . .
F16 F 0.9323(6) 0.1427(4) 0.6898(4) 0.0408(15) Uani 1 d . .
C11 C 0.8566(10) 0.0538(6) 0.7870(6) 0.025(2) Uani 1 d . .
C12 C 0.9028(10) 0.0004(7) 0.8553(6) 0.031(2) Uani 1 d . .
C13 C 1.0362(12) -0.0178(7) 0.8892(7) 0.042(3) Uani 1 d . .
H13A H 1.0617(12) -0.0551(7) 0.9363(7) 0.050 Uiso 1 d R .
C14 C 1.1350(11) 0.0221(7) 0.8540(7) 0.045(3) Uani 1 d . .
H14A H 1.2300(11) 0.0111(7) 0.8769(7) 0.054 Uiso 1 d R .
C15 C 1.0984(10) 0.0753(6) 0.7877(7) 0.036(3) Uani 1 d . .
H15A H 1.1679(10) 0.1016(6) 0.7635(7) 0.044 Uiso 1 d R .
C16 C 0.9635(10) 0.0895(6) 0.7560(6) 0.029(2) Uani 1 d . .
C21 C 0.6479(9) 0.1260(6) 0.6542(6) 0.024(2) Uani 1 d . .
C22 C 0.6361(10) 0.0734(7) 0.5850(6) 0.032(2) Uani 1 d . .
H22A H 0.6410(10) 0.0122(7) 0.5922(6) 0.038 Uiso 1 d R .
C23 C 0.6185(11) 0.1088(7) 0.5070(6) 0.038(3) Uani 1 d . .
H23A H 0.6100(11) 0.0719(7) 0.4595(6) 0.045 Uiso 1 d R .
C24 C 0.6102(11) 0.1963(7) 0.4959(6) 0.038(3) Uani 1 d . .
H24A H 0.5967(11) 0.2206(7) 0.4411(6) 0.045 Uiso 1 d R .
C25 C 0.6223(11) 0.2495(7) 0.5645(6) 0.036(3) Uani 1 d . .
H25A H 0.6174(11) 0.3106(7) 0.5573(6) 0.044 Uiso 1 d R .
C26 C 0.6402(10) 0.2152(6) 0.6430(6) 0.030(2) Uani 1 d . .
H26A H 0.6488(10) 0.2521(6) 0.6906(6) 0.036 Uiso 1 d R .
C31 C 0.5853(9) -0.0178(5) 0.7492(5) 0.021(2) Uani 1 d . .
C32 C 0.4536(10) -0.0204(7) 0.7625(6) 0.032(2) Uani 1 d . .
H32A H 0.4135(10) 0.0310(7) 0.7789(6) 0.038 Uiso 1 d R .
C33 C 0.3807(11) -0.0966(7) 0.7539(6) 0.039(3) Uani 1 d . .
H33A H 0.2898(11) -0.0979(7) 0.7645(6) 0.047 Uiso 1 d R .
C34 C 0.4387(11) -0.1700(6) 0.7302(6) 0.032(2) Uani 1 d . .
H34A H 0.3878(11) -0.2227(6) 0.7242(6) 0.038 Uiso 1 d R .
C35 C 0.5682(11) -0.1669(6) 0.7151(6) 0.035(3) Uani 1 d . .
H35A H 0.6083(11) -0.2184(6) 0.6986(6) 0.042 Uiso 1 d R .
C36 C 0.6432(11) -0.0922(6) 0.7237(6) 0.030(2) Uani 1 d . .
H36A H 0.7342(11) -0.0910(6) 0.7132(6) 0.036 Uiso 1 d R .
C1 C 0.4421(11) 0.3498(7) 0.9253(7) 0.040(3) Uiso 1 d . .
H1A H 0.3556(11) 0.3242(7) 0.8984(7) 0.048 Uiso 1 calc R .
H1B H 0.4276(11) 0.3803(7) 0.9741(7) 0.048 Uiso 1 calc R .
C2 C 0.4860(14) 0.4124(8) 0.8669(8) 0.058(3) Uiso 1 d . .
H2A H 0.4169(14) 0.4557(8) 0.8517(8) 0.087 Uiso 1 calc R .
H2B H 0.4987(14) 0.3827(8) 0.8179(8) 0.087 Uiso 1 calc R .
H2C H 0.5707(14) 0.4388(8) 0.8936(8) 0.087 Uiso 1 calc R .
C3 C 0.5268(26) 0.2120(16) 1.0365(15) 0.144(9) Uiso 1 d . .
H3A H 0.6112(26) 0.1920(16) 1.0718(15) 0.172 Uiso 1 calc R .
H3B H 0.4831(26) 0.2508(16) 1.0691(15) 0.172 Uiso 1 calc R .
C4 C 0.4364(19) 0.1379(12) 1.0117(12) 0.102(6) Uiso 1 d . .
H4A H 0.4188(19) 0.1100(12) 1.0604(12) 0.154 Uiso 1 calc R .
H4B H 0.4797(19) 0.0983(12) 0.9806(12) 0.154 Uiso 1 calc R .
H4C H 0.3514(19) 0.1572(12) 0.9778(12) 0.154 Uiso 1 calc R .
C5 C 0.7195(17) 0.3312(12) 1.0110(13) 0.114(7) Uiso 1 d D .
H5B H 0.7843(17) 0.2899(12) 1.0409(13) 0.137 Uiso 1 calc R .
H5A H 0.7607(17) 0.3542(12) 0.9672(13) 0.137 Uiso 1 calc R .
C6 C 0.7165(25) 0.3975(16) 1.0651(15) 0.147(9) Uiso 1 d . .
H6A H 0.8074(25) 0.4198(16) 1.0837(15) 0.221 Uiso 1 calc R .
H6B H 0.6823(25) 0.3772(16) 1.1119(15) 0.221 Uiso 1 calc R .
H6C H 0.6577(25) 0.4421(16) 1.0375(15) 0.221 Uiso 1 calc R .
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
Cl2 Pt1 P1 86.57(11) . . ?
Cl2 Pt1 Cl1 176.62(10) . . ?
P1 Pt1 Cl1 90.57(11) . . ?
Cl2 Pt1 P2 91.88(9) . . ?
P1 Pt1 P2 175.80(10) . . ?
Cl1 Pt1 P2 91.10(9) . . ?
C3 P1 C1 109.9(10) . . ?
C3 P1 C5 101.4(11) . . ?
C1 P1 C5 101.1(7) . . ?
C3 P1 Pt1 113.7(9) . . ?
C1 P1 Pt1 117.9(4) . . ?
C5 P1 Pt1 110.9(7) . . ?
C21 P2 C11 106.5(4) . . ?
C21 P2 C31 104.2(4) . . ?
C11 P2 C31 103.9(4) . . ?
C21 P2 Pt1 114.1(3) . . ?
C11 P2 Pt1 111.5(3) . . ?
C31 P2 Pt1 115.8(3) . . ?
C16 C11 C12 112.6(9) . . ?
C16 C11 P2 126.5(7) . . ?
C12 C11 P2 119.9(7) . . ?
F12 C12 C13 117.4(9) . . ?
F12 C12 C11 116.9(8) . . ?
C13 C12 C11 125.7(10) . . ?
C12 C13 C14 117.0(10) . . ?
C15 C14 C13 120.8(10) . . ?
C16 C15 C14 119.1(10) . . ?
F16 C16 C15 116.9(9) . . ?
F16 C16 C11 118.4(8) . . ?
C15 C16 C11 124.7(9) . . ?
C22 C21 C26 119.1(9) . . ?
C22 C21 P2 122.8(7) . . ?
C26 C21 P2 118.1(7) . . ?
C23 C22 C21 120.1(10) . . ?
C22 C23 C24 121.0(10) . . ?
C23 C24 C25 119.4(10) . . ?
C26 C25 C24 120.4(9) . . ?
C25 C26 C21 120.0(9) . . ?
C32 C31 C36 119.4(9) . . ?
C32 C31 P2 119.1(7) . . ?
C36 C31 P2 121.4(7) . . ?
C31 C32 C33 120.6(10) . . ?
C34 C33 C32 120.0(10) . . ?
C35 C34 C33 119.5(9) . . ?
C34 C35 C36 121.7(10) . . ?
C35 C36 C31 118.9(9) . . ?
C2 C1 P1 112.6(8) . . ?
C4 C3 P1 114.2(17) . . ?
C6 C5 P1 125.5(17) . . ?
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
Pt1 Cl2 2.287(3) . ?
Pt1 P1 2.293(3) . ?
Pt1 Cl1 2.320(2) . ?
Pt1 P2 2.330(2) . ?
P1 C3 1.67(2) . ?
P1 C1 1.789(11) . ?
P1 C5 1.900(13) . ?
P2 C21 1.815(9) . ?
P2 C11 1.822(10) . ?
P2 C31 1.829(9) . ?
F12 C12 1.355(11) . ?
F16 C16 1.352(11) . ?
C11 C16 1.392(13) . ?
C11 C12 1.397(13) . ?
C12 C13 1.363(14) . ?
C13 C14 1.39(2) . ?
C14 C15 1.36(2) . ?
C15 C16 1.357(14) . ?
C21 C22 1.389(13) . ?
C21 C26 1.402(13) . ?
C22 C23 1.374(13) . ?
C23 C24 1.377(14) . ?
C24 C25 1.386(14) . ?
C25 C26 1.376(13) . ?
C31 C32 1.378(14) . ?
C31 C36 1.399(12) . ?
C32 C33 1.384(14) . ?
C33 C34 1.375(14) . ?
C34 C35 1.368(15) . ?
C35 C36 1.375(13) . ?
C1 C2 1.50(2) . ?
C3 C4 1.47(3) . ?
C5 C6 1.37(3) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P2 C11 C12 71.0(8) . . . . ?
Pt1 P2 C11 C16 -96.8(8) . . . . ?
Pt1 P2 C21 C22 -160.7(7) . . . . ?
Pt1 P2 C21 C26 20.7(9) . . . . ?
Pt1 P2 C31 C32 31.0(8) . . . . ?
Pt1 P2 C31 C36 -152.6(7) . . . . ?
