#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:08:07 +0100 (jue 24 de mar de 2016) $
#$Revision: 179678 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000078.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_7000078
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            'C27 H31 F6 N O P2 Ru'
_chemical_formula_weight         662.54
_chemical_name_common            12
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.71(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.309(4)
_cell_length_b                   14.461(4)
_cell_length_c                   15.945(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      8.62
_cell_measurement_theta_min      2.68
_cell_volume                     2906.6(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.1553
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6334
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.8128
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .30
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1710
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.807
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0794P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                2617
_reflns_number_total             5121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413446j.txt
_cod_data_source_block           jhn413a
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7000078
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_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
Ru1 Ru 1.48414(6) 0.13403(6) 1.35055(5) 0.0380(3) Uani 1 1 d . . .
P1 P 1.4705(2) 0.0643(2) 1.21453(16) 0.0427(7) Uani 1 1 d . . .
N1 N 1.6366(7) 0.0805(6) 1.4004(5) 0.047(2) Uani 1 1 d . . .
O1 O 1.3685(7) -0.0262(6) 1.3968(6) 0.079(3) Uani 1 1 d . . .
C1 C 1.3636(8) 0.2412(8) 1.3415(8) 0.054(3) Uani 1 1 d . . .
C2 C 1.4343(9) 0.2795(8) 1.3020(7) 0.058(3) Uani 1 1 d . . .
C3 C 1.5370(9) 0.2840(7) 1.3670(7) 0.050(3) Uani 1 1 d . . .
C4 C 1.5270(10) 0.2491(8) 1.4473(7) 0.063(3) Uani 1 1 d . . .
C5 C 1.4202(10) 0.2258(8) 1.4338(8) 0.058(3) Uani 1 1 d . . .
C6 C 1.2453(9) 0.2415(10) 1.3011(10) 0.099(5) Uani 1 1 d . . .
H6A H 1.2180 0.3006 1.3106 0.148 Uiso 1 1 calc R . .
H6B H 1.2155 0.1942 1.3282 0.148 Uiso 1 1 calc R . .
H6C H 1.2265 0.2298 1.2387 0.148 Uiso 1 1 calc R . .
C7 C 1.4044(11) 0.3216(8) 1.2104(7) 0.082(4) Uani 1 1 d . . .
H7A H 1.3873 0.3857 1.2133 0.123 Uiso 1 1 calc R . .
H7B H 1.3441 0.2896 1.1717 0.123 Uiso 1 1 calc R . .
H7C H 1.4630 0.3161 1.1879 0.123 Uiso 1 1 calc R . .
C8 C 1.6364(9) 0.3248(9) 1.3560(10) 0.091(5) Uani 1 1 d . . .
H8A H 1.6382 0.3901 1.3671 0.137 Uiso 1 1 calc R . .
H8B H 1.6368 0.3141 1.2967 0.137 Uiso 1 1 calc R . .
H8C H 1.6975 0.2961 1.3972 0.137 Uiso 1 1 calc R . .
C9 C 1.6131(12) 0.2497(10) 1.5359(8) 0.118(6) Uani 1 1 d . . .
H9A H 1.6138 0.3085 1.5640 0.178 Uiso 1 1 calc R . .
H9B H 1.6805 0.2393 1.5276 0.178 Uiso 1 1 calc R . .
H9C H 1.5998 0.2016 1.5725 0.178 Uiso 1 1 calc R . .
C10 C 1.3705(12) 0.1953(10) 1.5026(9) 0.105(5) Uani 1 1 d . . .
H10A H 1.3496 0.2487 1.5287 0.158 Uiso 1 1 calc R . .
H10B H 1.4211 0.1600 1.5478 0.158 Uiso 1 1 calc R . .
H10C H 1.3093 0.1578 1.4749 0.158 Uiso 1 1 calc R . .
C11 C 1.5513(9) -0.0417(11) 1.2270(8) 0.076(4) Uani 1 1 d . . .
H11A H 1.5303 -0.0887 1.2575 0.091 Uiso 1 1 calc R . .
C12 C 1.6250(15) -0.0616(15) 1.2039(12) 0.157(8) Uani 1 1 d . . .
H12A H 1.6518 -0.0190 1.1729 0.188 Uiso 1 1 calc R . .
H12B H 1.6557 -0.1198 1.2167 0.188 Uiso 1 1 calc R . .
C13 C 1.3417(8) 0.0187(6) 1.1459(6) 0.039(2) Uani 1 1 d . . .
C14 C 1.2517(8) 0.0313(7) 1.1684(6) 0.047(3) Uani 1 1 d . . .
H14A H 1.2555 0.0626 1.2202 0.056 Uiso 1 1 calc R . .
C15 C 1.1534(8) -0.0027(8) 1.1136(8) 0.060(3) Uani 1 1 d . . .
H15A H 1.0920 0.0049 1.1287 0.072 Uiso 1 1 calc R . .
C16 C 1.1514(10) -0.0479(8) 1.0367(7) 0.061(3) Uani 1 1 d . . .
H16A H 1.0868 -0.0693 0.9989 0.074 Uiso 1 1 calc R . .
C17 C 1.2404(10) -0.0621(8) 1.0143(7) 0.066(3) Uani 1 1 d . . .
H17A H 1.2367 -0.0928 0.9622 0.079 Uiso 1 1 calc R . .
C18 C 1.3347(9) -0.0308(8) 1.0691(7) 0.059(3) Uani 1 1 d . . .
H18A H 1.3962 -0.0426 1.0551 0.071 Uiso 1 1 calc R . .
C19 C 1.5134(8) 0.1383(8) 1.1401(6) 0.052(2) Uani 1 1 d . . .
C20 C 1.4492(8) 0.1631(7) 1.0557(7) 0.053(3) Uani 1 1 d . . .
H20A H 1.3812 0.1384 1.0340 0.064 Uiso 1 1 calc R . .
C21 C 1.4825(11) 0.2226(9) 1.0035(8) 0.073(4) Uani 1 1 d . . .
H21A H 1.4370 0.2403 0.9483 0.087 Uiso 1 1 calc R . .
C22 C 1.5840(13) 0.2555(10) 1.0341(10) 0.084(4) Uani 1 1 d . . .
H22A H 1.6081 0.2948 0.9985 0.100 Uiso 1 1 calc R . .
C23 C 1.6501(10) 0.2322(11) 1.1151(9) 0.085(4) Uani 1 1 d . . .
H23A H 1.7188 0.2555 1.1346 0.102 Uiso 1 1 calc R . .
C24 C 1.6155(9) 0.1732(9) 1.1697(8) 0.064(3) Uani 1 1 d . . .
H24A H 1.6608 0.1575 1.2255 0.077 Uiso 1 1 calc R . .
C25 C 1.4180(9) 0.0312(8) 1.3782(6) 0.051(3) Uani 1 1 d . . .
C26 C 1.7212(9) 0.0576(8) 1.4342(7) 0.056(3) Uani 1 1 d . . .
C27 C 1.8283(9) 0.0295(10) 1.4806(9) 0.094(5) Uani 1 1 d . . .
H27A H 1.8739 0.0827 1.4921 0.141 Uiso 1 1 calc R . .
H27B H 1.8515 -0.0138 1.4450 0.141 Uiso 1 1 calc R . .
H27C H 1.8312 0.0009 1.5357 0.141 Uiso 1 1 calc R . .
P2 P 1.4498(3) 0.3928(4) 0.7760(3) 0.0919(14) Uani 1 1 d . . .
F1 F 1.3980(19) 0.365(2) 0.6907(8) 0.381(16) Uani 1 1 d . . .
F2 F 1.3619(7) 0.3461(8) 0.8083(7) 0.151(4) Uani 1 1 d . . .
F3 F 1.5378(12) 0.4401(11) 0.7510(11) 0.238(7) Uani 1 1 d . . .
F4 F 1.5020(15) 0.4168(19) 0.8643(8) 0.321(13) Uani 1 1 d . . .
F5 F 1.385(2) 0.4741(13) 0.758(2) 0.393(19) Uani 1 1 d . . .
F6 F 1.5089(14) 0.3048(12) 0.7929(18) 0.292(12) Uani 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'
N N 0.0061 0.0033 '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'
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'
Ru Ru -1.2594 0.8363 '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
C25 Ru1 N1 95.2(4) . . ?
C25 Ru1 C1 100.9(5) . . ?
N1 Ru1 C1 152.8(4) . . ?
C25 Ru1 C4 118.2(5) . . ?
N1 Ru1 C4 90.7(4) . . ?
C1 Ru1 C4 62.4(4) . . ?
C25 Ru1 C5 92.0(4) . . ?
N1 Ru1 C5 120.4(4) . . ?
C1 Ru1 C5 37.9(4) . . ?
C4 Ru1 C5 37.0(4) . . ?
C25 Ru1 C2 135.8(5) . . ?
N1 Ru1 C2 128.3(4) . . ?
C1 Ru1 C2 36.6(4) . . ?
C4 Ru1 C2 61.5(4) . . ?
C5 Ru1 C2 61.7(4) . . ?
C25 Ru1 C3 153.3(4) . . ?
N1 Ru1 C3 94.8(4) . . ?
C1 Ru1 C3 61.8(4) . . ?
C4 Ru1 C3 36.9(4) . . ?
C5 Ru1 C3 61.7(4) . . ?
C2 Ru1 C3 36.7(4) . . ?
C25 Ru1 P1 88.5(3) . . ?
N1 Ru1 P1 88.3(2) . . ?
C1 Ru1 P1 113.8(3) . . ?
C4 Ru1 P1 153.2(4) . . ?
C5 Ru1 P1 151.1(3) . . ?
C2 Ru1 P1 99.0(3) . . ?
C3 Ru1 P1 116.5(3) . . ?
C19 P1 C13 104.5(4) . . ?
C19 P1 C11 105.4(5) . . ?
C13 P1 C11 99.6(5) . . ?
C19 P1 Ru1 113.8(3) . . ?
C13 P1 Ru1 119.1(3) . . ?
C11 P1 Ru1 112.8(4) . . ?
C26 N1 Ru1 173.1(9) . . ?
C2 C1 C5 108.3(10) . . ?
C2 C1 C6 124.7(11) . . ?
C5 C1 C6 125.0(12) . . ?
C2 C1 Ru1 74.2(6) . . ?
C5 C1 Ru1 72.1(6) . . ?
C6 C1 Ru1 132.3(8) . . ?
C1 C2 C3 108.3(10) . . ?
C1 C2 C7 125.9(11) . . ?
C3 C2 C7 125.2(12) . . ?
C1 C2 Ru1 69.2(6) . . ?
C3 C2 Ru1 71.8(6) . . ?
C7 C2 Ru1 131.3(8) . . ?
C4 C3 C2 107.1(10) . . ?
C4 C3 C8 125.6(11) . . ?
C2 C3 C8 127.1(11) . . ?
C4 C3 Ru1 69.5(6) . . ?
C2 C3 Ru1 71.5(6) . . ?
C8 C3 Ru1 127.6(8) . . ?
C5 C4 C3 109.2(9) . . ?
C5 C4 C9 124.8(13) . . ?
C3 C4 C9 125.5(13) . . ?
C5 C4 Ru1 72.1(6) . . ?
C3 C4 Ru1 73.6(6) . . ?
C9 C4 Ru1 127.2(8) . . ?
C4 C5 C1 106.9(10) . . ?
C4 C5 C10 127.7(12) . . ?
C1 C5 C10 125.3(12) . . ?
C4 C5 Ru1 71.0(6) . . ?
C1 C5 Ru1 70.0(6) . . ?
C10 C5 Ru1 126.6(8) . . ?
C12 C11 P1 132.7(17) . . ?
C14 C13 C18 118.7(9) . . ?
C14 C13 P1 121.7(7) . . ?
C18 C13 P1 119.6(8) . . ?
C13 C14 C15 120.6(10) . . ?
C16 C15 C14 117.7(10) . . ?
C17 C16 C15 122.3(11) . . ?
C18 C17 C16 119.1(11) . . ?
C17 C18 C13 121.5(11) . . ?
C24 C19 C20 117.9(10) . . ?
C24 C19 P1 118.1(8) . . ?
C20 C19 P1 124.0(9) . . ?
C21 C20 C19 122.2(11) . . ?
C20 C21 C22 118.6(12) . . ?
C23 C22 C21 121.4(13) . . ?
C22 C23 C24 120.2(12) . . ?
C19 C24 C23 119.7(11) . . ?
O1 C25 Ru1 172.4(10) . . ?
N1 C26 C27 177.7(12) . . ?
F1 P2 F4 177.0(15) . . ?
F1 P2 F5 88.0(15) . . ?
F4 P2 F5 94.1(16) . . ?
F1 P2 F6 89.7(15) . . ?
F4 P2 F6 88.1(13) . . ?
F5 P2 F6 175.4(13) . . ?
F1 P2 F3 93.3(10) . . ?
F4 P2 F3 88.6(9) . . ?
F5 P2 F3 92.6(10) . . ?
F6 P2 F3 91.5(9) . . ?
F1 P2 F2 90.4(10) . . ?
F4 P2 F2 87.6(7) . . ?
F5 P2 F2 87.3(8) . . ?
F6 P2 F2 88.8(8) . . ?
F3 P2 F2 176.2(8) . . ?
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
Ru1 C25 1.852(12) . ?
Ru1 N1 2.077(9) . ?
Ru1 C1 2.201(10) . ?
Ru1 C4 2.216(11) . ?
Ru1 C5 2.230(10) . ?
Ru1 C2 2.266(11) . ?
Ru1 C3 2.269(10) . ?
Ru1 P1 2.345(3) . ?
P1 C19 1.820(11) . ?
P1 C13 1.835(10) . ?
P1 C11 1.846(14) . ?
N1 C26 1.130(12) . ?
O1 C25 1.156(12) . ?
C1 C2 1.404(15) . ?
C1 C5 1.439(15) . ?
C1 C6 1.499(14) . ?
C2 C3 1.428(14) . ?
C2 C7 1.513(14) . ?
C3 C4 1.421(15) . ?
C3 C8 1.510(15) . ?
C4 C5 1.409(15) . ?
C4 C9 1.507(14) . ?
C5 C10 1.518(14) . ?
C11 C12 1.188(18) . ?
C13 C14 1.368(13) . ?
C13 C18 1.396(13) . ?
C14 C15 1.408(13) . ?
C15 C16 1.383(14) . ?
C16 C17 1.357(15) . ?
C17 C18 1.357(14) . ?
C19 C24 1.383(14) . ?
C19 C20 1.390(13) . ?
C20 C21 1.365(14) . ?
C21 C22 1.367(16) . ?
C22 C23 1.351(17) . ?
C23 C24 1.398(16) . ?
C26 C27 1.438(15) . ?
P2 F1 1.374(15) . ?
P2 F4 1.399(12) . ?
P2 F5 1.433(14) . ?
P2 F6 1.475(16) . ?
P2 F3 1.516(11) . ?
P2 F2 1.574(9) . ?
