#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000074.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_7000074
loop_
_publ_author_name
'Duraczyńska, Dorota'
'Nelson, John H.'
_publ_section_title
;
 Phosphaallyl complexes of Ru(II) derived from
 dicyclohexylvinylphosphine (DCVP).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              92
_journal_page_last               103
_journal_paper_doi               10.1039/b413446j
_journal_year                    2005
_chemical_formula_sum            'C29 H36 F6 O P2'
_chemical_formula_weight         576.52
_chemical_name_common            3
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.1230(10)
_cell_angle_beta                 75.2560(10)
_cell_angle_gamma                69.1020(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6199(6)
_cell_length_b                   12.0564(8)
_cell_length_c                   13.1906(8)
_cell_measurement_reflns_used    5336
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1342.01(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.1517
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24172
_diffrn_reflns_theta_full        32.39
_diffrn_reflns_theta_max         32.39
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .003
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         9488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                4901
_reflns_number_total             9488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413446j.txt
_cod_data_source_block           jhn566fm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.76134(9) 0.10945(7) 0.22140(6) 0.01257(17) Uani 1 1 d . . .
C1 C 0.7533(3) 0.1968(3) 0.3134(2) 0.0144(6) Uani 1 1 d . . .
H1A H 0.8125 0.1418 0.3697 0.017 Uiso 1 1 calc R . .
C2 C 0.5893(4) 0.2441(3) 0.3678(3) 0.0207(7) Uani 1 1 d . . .
H2A H 0.5512 0.1755 0.4067 0.025 Uiso 1 1 calc R . .
H2B H 0.5270 0.2951 0.3133 0.025 Uiso 1 1 calc R . .
C3 C 0.5806(4) 0.3185(3) 0.4466(3) 0.0246(8) Uani 1 1 d . . .
H3A H 0.4759 0.3517 0.4771 0.030 Uiso 1 1 calc R . .
H3B H 0.6340 0.2648 0.5054 0.030 Uiso 1 1 calc R . .
C4 C 0.6483(4) 0.4224(3) 0.3912(3) 0.0254(8) Uani 1 1 d . . .
H4A H 0.6469 0.4636 0.4443 0.030 Uiso 1 1 calc R . .
H4B H 0.5875 0.4814 0.3384 0.030 Uiso 1 1 calc R . .
C5 C 0.8108(4) 0.3758(3) 0.3350(3) 0.0254(8) Uani 1 1 d . . .
H5A H 0.8479 0.4449 0.2960 0.030 Uiso 1 1 calc R . .
H5B H 0.8743 0.3252 0.3890 0.030 Uiso 1 1 calc R . .
C6 C 0.8211(4) 0.3021(3) 0.2569(3) 0.0182(7) Uani 1 1 d . . .
H6A H 0.9260 0.2691 0.2268 0.022 Uiso 1 1 calc R . .
H6B H 0.7678 0.3553 0.1980 0.022 Uiso 1 1 calc R . .
C7 C 0.7391(3) -0.0385(3) 0.2958(2) 0.0145(6) Uani 1 1 d . . .
H7A H 0.6516 -0.0258 0.3532 0.017 Uiso 1 1 calc R . .
C8 C 0.7102(4) -0.1035(3) 0.2221(3) 0.0157(6) Uani 1 1 d . . .
H8A H 0.6186 -0.0541 0.1926 0.019 Uiso 1 1 calc R . .
H8B H 0.7932 -0.1131 0.1624 0.019 Uiso 1 1 calc R . .
C9 C 0.6950(4) -0.2290(3) 0.2867(3) 0.0189(7) Uani 1 1 d . . .
H9A H 0.6063 -0.2184 0.3422 0.023 Uiso 1 1 calc R . .
H9B H 0.6814 -0.2703 0.2391 0.023 Uiso 1 1 calc R . .
C10 C 0.8330(4) -0.3075(3) 0.3393(3) 0.0202(7) Uani 1 1 d . . .
H10A H 0.9205 -0.3242 0.2837 0.024 Uiso 1 1 calc R . .
H10B H 0.8181 -0.3850 0.3818 0.024 Uiso 1 1 calc R . .
C11 C 0.8615(4) -0.2432(3) 0.4119(3) 0.0195(7) Uani 1 1 d . . .
H11A H 0.9522 -0.2936 0.4423 0.023 Uiso 1 1 calc R . .
H11B H 0.7778 -0.2330 0.4710 0.023 Uiso 1 1 calc R . .
C12 C 0.8795(4) -0.1178(3) 0.3489(3) 0.0165(6) Uani 1 1 d . . .
H12A H 0.9685 -0.1281 0.2938 0.020 Uiso 1 1 calc R . .
H12B H 0.8925 -0.0773 0.3976 0.020 Uiso 1 1 calc R . .
C13 C 0.9245(4) 0.0935(3) 0.1194(2) 0.0152(6) Uani 1 1 d . . .
H13A H 1.0239 0.0571 0.1312 0.018 Uiso 1 1 calc R . .
C14 C 0.8788(4) 0.1434(3) 0.0217(3) 0.0166(6) Uani 1 1 d . . .
H14A H 0.9461 0.1444 -0.0429 0.020 Uiso 1 1 calc R . .
C15 C 0.6329(3) 0.1904(3) 0.1264(2) 0.0138(6) Uani 1 1 d . . .
H15A H 0.5290 0.2227 0.1439 0.017 Uiso 1 1 calc R . .
C16 C 0.7118(4) 0.1966(3) 0.0259(2) 0.0147(6) Uani 1 1 d . . .
C17 C 0.6512(4) 0.2408(3) -0.0805(2) 0.0146(6) Uani 1 1 d . . .
C18 C 0.4800(4) 0.2675(3) -0.0607(2) 0.0147(6) Uani 1 1 d . . .
C19 C 0.3796(4) 0.3837(3) -0.0899(3) 0.0174(6) Uani 1 1 d . . .
H19A H 0.4162 0.4501 -0.1235 0.021 Uiso 1 1 calc R . .
C20 C 0.2244(4) 0.4015(3) -0.0690(3) 0.0215(7) Uani 1 1 d . . .
H20A H 0.1584 0.4794 -0.0894 0.026 Uiso 1 1 calc R . .
C21 C 0.1684(4) 0.3040(3) -0.0183(3) 0.0211(7) Uani 1 1 d . . .
H21A H 0.0650 0.3161 -0.0046 0.025 Uiso 1 1 calc R . .
C22 C 0.2670(4) 0.1883(3) 0.0121(3) 0.0205(7) Uani 1 1 d . . .
H22A H 0.2299 0.1224 0.0467 0.025 Uiso 1 1 calc R . .
C23 C 0.4203(4) 0.1706(3) -0.0089(3) 0.0206(7) Uani 1 1 d . . .
H23A H 0.4855 0.0923 0.0119 0.025 Uiso 1 1 calc R . .
C24 C 0.7015(3) 0.3496(3) -0.1535(3) 0.0158(6) Uani 1 1 d . . .
C25 C 0.7309(4) 0.3667(3) -0.2651(3) 0.0208(7) Uani 1 1 d . . .
H25A H 0.7237 0.3092 -0.2954 0.025 Uiso 1 1 calc R . .
C26 C 0.7710(4) 0.4685(3) -0.3322(3) 0.0235(7) Uani 1 1 d . . .
H26A H 0.7902 0.4783 -0.4066 0.028 Uiso 1 1 calc R . .
C27 C 0.7824(4) 0.5553(3) -0.2885(3) 0.0270(8) Uani 1 1 d . . .
H27A H 0.8087 0.6235 -0.3336 0.032 Uiso 1 1 calc R . .
C28 C 0.7543(4) 0.5399(3) -0.1773(3) 0.0260(8) Uani 1 1 d . . .
H28A H 0.7623 0.5974 -0.1473 0.031 Uiso 1 1 calc R . .
C29 C 0.7140(4) 0.4380(3) -0.1110(3) 0.0221(7) Uani 1 1 d . . .
H29A H 0.6948 0.4284 -0.0366 0.026 Uiso 1 1 calc R . .
O1 O 0.7245(3) 0.1344(2) -0.1243(2) 0.0205(5) Uani 1 1 d . . .
P2 P 0.75285(10) 0.96617(8) -0.34565(7) 0.01762(19) Uani 1 1 d . . .
F1 F 0.6558(3) 0.8892(2) -0.25471(18) 0.0417(6) Uani 1 1 d . . .
F2 F 0.6524(2) 1.0867(2) -0.30113(18) 0.0329(5) Uani 1 1 d . . .
F3 F 0.8464(2) 1.0458(2) -0.43644(17) 0.0334(5) Uani 1 1 d . . .
F4 F 0.8529(3) 0.84711(19) -0.38801(18) 0.0337(5) Uani 1 1 d . . .
F5 F 0.6353(2) 0.9985(2) -0.42520(17) 0.0304(5) Uani 1 1 d . . .
F6 F 0.8682(2) 0.93607(19) -0.26506(16) 0.0276(5) Uani 1 1 d . . .
H1B H 0.679(6) 0.141(5) -0.179(4) 0.067(17) Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 '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
C13 P1 C15 93.89(15) . . ?
C13 P1 C1 114.92(15) . . ?
C15 P1 C1 113.34(14) . . ?
C13 P1 C7 110.90(15) . . ?
C15 P1 C7 112.71(14) . . ?
C1 P1 C7 110.26(14) . . ?
C6 C1 C2 111.3(3) . . ?
C6 C1 P1 112.0(2) . . ?
C2 C1 P1 109.5(2) . . ?
C1 C2 C3 110.2(3) . . ?
C4 C3 C2 111.8(3) . . ?
C3 C4 C5 111.5(3) . . ?
C6 C5 C4 111.5(3) . . ?
C5 C6 C1 111.3(3) . . ?
C12 C7 C8 111.0(2) . . ?
C12 C7 P1 109.8(2) . . ?
C8 C7 P1 111.3(2) . . ?
C9 C8 C7 110.0(3) . . ?
C10 C9 C8 111.6(3) . . ?
C9 C10 C11 110.9(3) . . ?
C10 C11 C12 111.3(3) . . ?
C11 C12 C7 110.0(3) . . ?
C14 C13 P1 108.2(2) . . ?
C13 C14 C16 114.9(3) . . ?
C16 C15 P1 108.8(2) . . ?
C15 C16 C14 114.1(3) . . ?
C15 C16 C17 128.0(3) . . ?
C14 C16 C17 117.7(3) . . ?
O1 C17 C24 110.6(2) . . ?
O1 C17 C16 100.7(2) . . ?
C24 C17 C16 111.1(2) . . ?
O1 C17 C18 110.2(2) . . ?
C24 C17 C18 112.6(2) . . ?
C16 C17 C18 111.1(3) . . ?
C19 C18 C23 117.9(3) . . ?
C19 C18 C17 123.6(3) . . ?
C23 C18 C17 118.4(3) . . ?
C18 C19 C20 120.5(3) . . ?
C21 C20 C19 120.4(3) . . ?
C20 C21 C22 119.6(3) . . ?
C23 C22 C21 120.1(3) . . ?
C22 C23 C18 121.5(3) . . ?
C25 C24 C29 117.7(3) . . ?
C25 C24 C17 121.0(3) . . ?
C29 C24 C17 121.2(3) . . ?
C24 C25 C26 121.1(3) . . ?
C27 C26 C25 120.3(3) . . ?
C26 C27 C28 119.6(3) . . ?
C27 C28 C29 119.6(3) . . ?
C28 C29 C24 121.6(3) . . ?
F3 P2 F4 90.72(13) . . ?
F3 P2 F1 178.68(14) . . ?
F4 P2 F1 90.44(14) . . ?
F3 P2 F6 90.15(12) . . ?
F4 P2 F6 90.04(11) . . ?
F1 P2 F6 90.49(12) . . ?
F3 P2 F5 89.94(12) . . ?
F4 P2 F5 91.12(12) . . ?
F1 P2 F5 89.40(12) . . ?
F6 P2 F5 178.84(13) . . ?
F3 P2 F2 89.43(13) . . ?
F4 P2 F2 179.18(12) . . ?
F1 P2 F2 89.42(13) . . ?
F6 P2 F2 89.15(11) . . ?
F5 P2 F2 89.69(12) . . ?
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
P1 C13 1.783(3) . ?
P1 C15 1.796(3) . ?
P1 C1 1.807(3) . ?
P1 C7 1.811(3) . ?
C1 C6 1.535(4) . ?
C1 C2 1.536(4) . ?
C2 C3 1.538(5) . ?
C3 C4 1.519(5) . ?
C4 C5 1.533(5) . ?
C5 C6 1.520(5) . ?
C7 C12 1.542(4) . ?
C7 C8 1.549(4) . ?
C8 C9 1.530(4) . ?
C9 C10 1.520(4) . ?
C10 C11 1.527(4) . ?
C11 C12 1.532(4) . ?
C13 C14 1.357(4) . ?
C14 C16 1.495(4) . ?
C15 C16 1.344(4) . ?
C16 C17 1.526(4) . ?
C17 O1 1.442(4) . ?
C17 C24 1.524(4) . ?
C17 C18 1.529(4) . ?
C18 C19 1.391(4) . ?
C18 C23 1.396(4) . ?
C19 C20 1.396(5) . ?
C20 C21 1.380(5) . ?
C21 C22 1.383(5) . ?
C22 C23 1.379(5) . ?
C24 C25 1.389(4) . ?
C24 C29 1.399(4) . ?
C25 C26 1.391(5) . ?
C26 C27 1.387(5) . ?
C27 C28 1.388(5) . ?
C28 C29 1.389(5) . ?
P2 F3 1.590(2) . ?
P2 F4 1.591(2) . ?
P2 F1 1.593(2) . ?
P2 F6 1.603(2) . ?
P2 F5 1.603(2) . ?
P2 F2 1.620(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21145397
