#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:17:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179783 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007902.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_7007902
loop_
_publ_author_name
'Tsubaki, Hideaki'
'Tohyama, Shigeki'
'Koike, Kazuhide'
'Saitoh, Hideki'
'Ishitani, Osamu'
_publ_section_title
;
 Effect of intramolecular pi-pi and CH-pi interactions between ligands
 on structure, electrochemical and spectroscopic properties of
 fac-[Re(bpy)(CO)3(PR3)]+(bpy = 2,2'-bipyridine; PR3= trialkyl or
 triarylphosphines).
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              385
_journal_page_last               395
_journal_paper_doi               10.1039/b407947g
_journal_year                    2005
_chemical_formula_sum            'C31 H23 F6 N2 O3 P2 Re'
_chemical_formula_weight         833.65
_chemical_name_common            5+
_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                 99.390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.129(3)
_cell_length_b                   22.200(7)
_cell_length_c                   10.614(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.95
_cell_measurement_theta_min      13.37
_cell_volume                     3052.1(13)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7529
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.159
_exptl_absorpt_correction_T_max  0.6811
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.362
_refine_diff_density_min         -3.002
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0827P)²+40.3124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                4565
_reflns_number_total             7009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407947g.txt
_cod_data_source_block           5+cif
_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      'P 21/n'
_cod_database_code               7007902
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
Re1 Re 0.87937(3) 0.09326(2) 0.81848(4) 0.03939(17) Uani 1 1 d . . .
P1 P 0.7109(2) 0.05193(13) 0.7066(3) 0.0383(6) Uani 1 1 d . . .
P2 P 0.6633(3) 0.2403(2) 0.2040(3) 0.0607(9) Uani 1 1 d . . .
F1 F 0.7728(9) 0.2252(7) 0.1708(11) 0.121(5) Uani 1 1 d . . .
F2 F 0.6729(10) 0.1825(7) 0.2898(15) 0.138(6) Uani 1 1 d . . .
F3 F 0.5552(10) 0.2528(8) 0.2363(13) 0.142(6) Uani 1 1 d . . .
F4 F 0.6140(12) 0.2022(6) 0.0828(13) 0.131(5) Uani 1 1 d . . .
F5 F 0.6547(12) 0.2954(7) 0.1147(15) 0.150(6) Uani 1 1 d . . .
F6 F 0.7194(13) 0.2765(8) 0.3200(13) 0.162(7) Uani 1 1 d . . .
O2 O 0.9659(10) -0.0361(5) 0.8341(11) 0.084(4) Uani 1 1 d . . .
O1 O 0.8020(11) 0.0819(5) 1.0768(10) 0.084(4) Uani 1 1 d . . .
O3 O 1.0876(11) 0.1348(7) 0.9707(13) 0.112(5) Uani 1 1 d . . .
N2 N 0.9244(8) 0.1168(5) 0.6370(9) 0.050(2) Uani 1 1 d . . .
N1 N 0.8237(7) 0.1854(4) 0.7782(8) 0.042(2) Uani 1 1 d . . .
C2 C 0.9342(11) 0.0120(8) 0.8291(14) 0.066(4) Uani 1 1 d . . .
C1 C 0.8290(12) 0.0871(6) 0.9798(14) 0.058(3) Uani 1 1 d . . .
C3 C 1.0089(11) 0.1199(5) 0.9114(13) 0.057(4) Uani 1 1 d . . .
C13 C 0.9825(11) 0.0834(6) 0.5753(13) 0.054(3) Uani 1 1 d . . .
H13 H 1.0081 0.0474 0.6126 0.064 Uiso 1 1 calc R . .
C12 C 1.0076(11) 0.0988(6) 0.4580(15) 0.061(4) Uani 1 1 d . . .
H12 H 1.0529 0.0754 0.4200 0.073 Uiso 1 1 calc R . .
C11 C 0.9644(12) 0.1485(7) 0.4007(13) 0.066(4) Uani 1 1 d . . .
H11 H 0.9750 0.1576 0.3183 0.080 Uiso 1 1 calc R . .
C10 C 0.9049(11) 0.1864(7) 0.4609(11) 0.057(3) Uani 1 1 d . . .
H10 H 0.8766 0.2213 0.4214 0.068 Uiso 1 1 calc R . .
C9 C 0.8880(9) 0.1706(5) 0.5846(9) 0.041(2) Uani 1 1 d . . .
C8 C 0.8317(10) 0.2065(6) 0.6654(11) 0.050(3) Uani 1 1 d . . .
C7 C 0.7939(12) 0.2656(6) 0.6278(13) 0.059(3) Uani 1 1 d . . .
H7 H 0.8005 0.2815 0.5485 0.070 Uiso 1 1 calc R . .
C6 C 0.7485(13) 0.2970(7) 0.7116(16) 0.072(4) Uani 1 1 d . . .
H6 H 0.7215 0.3347 0.6874 0.087 Uiso 1 1 calc R . .
C5 C 0.7402(12) 0.2761(6) 0.8307(15) 0.065(4) Uani 1 1 d . . .
H5 H 0.7122 0.2993 0.8897 0.078 Uiso 1 1 calc R . .
C4 C 0.7769(11) 0.2174(5) 0.8577(13) 0.052(3) Uani 1 1 d . . .
H4 H 0.7680 0.2000 0.9349 0.062 Uiso 1 1 calc R . .
C14 C 0.6141(9) 0.1114(6) 0.6623(11) 0.045(3) Uani 1 1 d . . .
C15 C 0.5852(11) 0.1319(7) 0.5411(14) 0.062(4) Uani 1 1 d . . .
H15 H 0.6067 0.1127 0.4721 0.075 Uiso 1 1 calc R . .
C16 C 0.5196(14) 0.1846(11) 0.523(2) 0.103(7) Uani 1 1 d . . .
H16 H 0.5048 0.2017 0.4425 0.123 Uiso 1 1 calc R . .
C17 C 0.4795(12) 0.2096(7) 0.6180(19) 0.075(5) Uani 1 1 d . . .
H17 H 0.4332 0.2415 0.6023 0.089 Uiso 1 1 calc R . .
C18 C 0.5077(11) 0.1876(6) 0.7382(17) 0.069(4) Uani 1 1 d . . .
H18 H 0.4810 0.2047 0.8059 0.083 Uiso 1 1 calc R . .
C19 C 0.5776(12) 0.1385(6) 0.7606(14) 0.064(4) Uani 1 1 d . . .
H19 H 0.5986 0.1248 0.8435 0.077 Uiso 1 1 calc R . .
C26 C 0.6440(10) -0.0011(5) 0.7992(11) 0.045(3) Uani 1 1 d . . .
C27 C 0.5388(10) -0.0109(6) 0.7658(14) 0.058(3) Uani 1 1 d . . .
H27 H 0.5005 0.0108 0.6994 0.069 Uiso 1 1 calc R . .
C28 C 0.4922(14) -0.0524(7) 0.8308(17) 0.076(5) Uani 1 1 d . . .
H28 H 0.4210 -0.0572 0.8114 0.091 Uiso 1 1 calc R . .
C29 C 0.5479(14) -0.0882(8) 0.9256(17) 0.083(6) Uani 1 1 d . . .
H29 H 0.5163 -0.1189 0.9646 0.100 Uiso 1 1 calc R . .
C30 C 0.6485(13) -0.0766(6) 0.9584(13) 0.064(4) Uani 1 1 d . . .
H30 H 0.6847 -0.0979 1.0268 0.077 Uiso 1 1 calc R . .
C31 C 0.7018(11) -0.0358(5) 0.8987(11) 0.050(3) Uani 1 1 d . . .
H31 H 0.7728 -0.0309 0.9219 0.060 Uiso 1 1 calc R . .
C20 C 0.7197(8) 0.0097(5) 0.5584(10) 0.040(2) Uani 1 1 d . . .
C21 C 0.6984(11) -0.0514(6) 0.5523(12) 0.058(3) Uani 1 1 d . . .
H21 H 0.6828 -0.0696 0.6257 0.070 Uiso 1 1 calc R . .
C23 C 0.7420(12) -0.0574(6) 0.3437(14) 0.064(4) Uani 1 1 d . . .
H23 H 0.7537 -0.0799 0.2736 0.077 Uiso 1 1 calc R . .
C24 C 0.7655(11) 0.0028(9) 0.3492(12) 0.074(5) Uani 1 1 d . . .
H24 H 0.7889 0.0210 0.2804 0.089 Uiso 1 1 calc R . .
C25 C 0.7548(9) 0.0373(6) 0.4569(11) 0.046(3) Uani 1 1 d . . .
H25 H 0.7710 0.0781 0.4599 0.056 Uiso 1 1 calc R . .
C22 C 0.6983(17) -0.0871(5) 0.4481(16) 0.085(4) Uani 1 1 d . . .
H22 H 0.6732 -0.1264 0.4429 0.102 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -1.0185 7.2310 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C3 Re1 C1 88.3(6) . . ?
C3 Re1 C2 88.2(6) . . ?
C1 Re1 C2 93.5(6) . . ?
C3 Re1 N2 92.0(5) . . ?
C1 Re1 N2 169.4(5) . . ?
C2 Re1 N2 97.1(5) . . ?
C3 Re1 N1 93.0(4) . . ?
C1 Re1 N1 95.0(5) . . ?
C2 Re1 N1 171.5(5) . . ?
N2 Re1 N1 74.5(4) . . ?
C3 Re1 P1 176.0(3) . . ?
C1 Re1 P1 89.4(4) . . ?
C2 Re1 P1 88.7(4) . . ?
N2 Re1 P1 90.9(3) . . ?
N1 Re1 P1 90.5(2) . . ?
C14 P1 C26 103.0(5) . . ?
C14 P1 C20 106.4(5) . . ?
C26 P1 C20 103.4(5) . . ?
C14 P1 Re1 112.2(4) . . ?
C26 P1 Re1 116.2(4) . . ?
C20 P1 Re1 114.5(3) . . ?
F3 P2 F5 90.9(9) . . ?
F3 P2 F6 93.7(9) . . ?
F5 P2 F6 93.1(10) . . ?
F3 P2 F2 90.4(7) . . ?
F5 P2 F2 177.5(10) . . ?
F6 P2 F2 88.9(10) . . ?
F3 P2 F1 178.1(10) . . ?
F5 P2 F1 90.5(9) . . ?
F6 P2 F1 87.4(8) . . ?
F2 P2 F1 88.1(7) . . ?
F3 P2 F4 90.5(9) . . ?
F5 P2 F4 86.9(9) . . ?
F6 P2 F4 175.8(9) . . ?
F2 P2 F4 91.0(9) . . ?
F1 P2 F4 88.4(8) . . ?
C13 N2 C9 118.8(10) . . ?
C13 N2 Re1 124.8(9) . . ?
C9 N2 Re1 116.3(8) . . ?
C8 N1 C4 120.4(11) . . ?
C8 N1 Re1 116.1(8) . . ?
C4 N1 Re1 123.3(7) . . ?
O2 C2 Re1 179.3(15) . . ?
O1 C1 Re1 177.4(14) . . ?
O3 C3 Re1 177.9(11) . . ?
N2 C13 C12 123.6(13) . . ?
N2 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C11 C12 C13 117.8(12) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C12 C11 C10 121.6(12) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C10 C9 117.9(13) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
N2 C9 C10 119.9(12) . . ?
N2 C9 C8 114.5(9) . . ?
C10 C9 C8 125.6(11) . . ?
N1 C8 C7 120.4(12) . . ?
N1 C8 C9 117.9(11) . . ?
C7 C8 C9 121.5(11) . . ?
C6 C7 C8 117.4(13) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C7 C6 C5 123.2(14) . . ?
C7 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C6 C5 C4 115.2(14) . . ?
C6 C5 H5 122.4 . . ?
C4 C5 H5 122.4 . . ?
N1 C4 C5 123.1(12) . . ?
N1 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C19 C14 C15 120.0(13) . . ?
C19 C14 P1 116.0(10) . . ?
C15 C14 P1 123.9(10) . . ?
C14 C15 C16 117.5(15) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C17 C16 C15 122.7(16) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 118.5(14) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C19 120.2(14) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.8(14) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C27 C26 C31 119.6(11) . . ?
C27 C26 P1 120.3(9) . . ?
C31 C26 P1 119.9(10) . . ?
C28 C27 C26 119.3(14) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 121.9(16) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 117.4(13) . . ?
C30 C29 H29 121.3 . . ?
C28 C29 H29 121.3 . . ?
C29 C30 C31 124.7(16) . . ?
C29 C30 H30 117.7 . . ?
C31 C30 H30 117.7 . . ?
C30 C31 C26 116.9(14) . . ?
C30 C31 H31 121.5 . . ?
C26 C31 H31 121.5 . . ?
C25 C20 C21 119.2(11) . . ?
C25 C20 P1 120.9(9) . . ?
C21 C20 P1 119.7(8) . . ?
C22 C21 C20 125.6(13) . . ?
C22 C21 H21 117.2 . . ?
C20 C21 H21 117.2 . . ?
C24 C23 C22 120.9(12) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.1(14) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 119.0(13) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C21 C22 C23 113.5(12) . . ?
C21 C22 H22 123.3 . . ?
C23 C22 H22 123.3 . . ?
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
Re1 C3 1.915(12) . ?
Re1 C1 1.939(15) . ?
Re1 C2 1.939(17) . ?
Re1 N2 2.169(9) . ?
Re1 N1 2.191(10) . ?
Re1 P1 2.508(3) . ?
P1 C14 1.839(12) . ?
P1 C26 1.844(11) . ?
P1 C20 1.851(11) . ?
P2 F3 1.539(12) . ?
P2 F5 1.541(13) . ?
P2 F6 1.553(14) . ?
P2 F2 1.567(12) . ?
P2 F1 1.570(11) . ?
P2 F4 1.586(12) . ?
O2 C2 1.143(19) . ?
O1 C1 1.148(18) . ?
O3 C3 1.167(16) . ?
N2 C13 1.313(17) . ?
N2 C9 1.369(16) . ?
N1 C8 1.306(14) . ?
N1 C4 1.327(15) . ?
C13 C12 1.382(18) . ?
C13 H13 0.9300 . ?
C12 C11 1.34(2) . ?
C12 H12 0.9300 . ?
C11 C10 1.375(19) . ?
C11 H11 0.9300 . ?
C10 C9 1.411(14) . ?
C10 H10 0.9300 . ?
C9 C8 1.458(17) . ?
C8 C7 1.435(17) . ?
C7 C6 1.34(2) . ?
C7 H7 0.9300 . ?
C6 C5 1.37(2) . ?
C6 H6 0.9300 . ?
C5 C4 1.404(18) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C14 C19 1.358(17) . ?
C14 C15 1.359(17) . ?
C15 C16 1.45(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.33(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.36(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.419(18) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C26 C27 1.386(18) . ?
C26 C31 1.423(17) . ?
C27 C28 1.356(19) . ?
C27 H27 0.9300 . ?
C28 C29 1.39(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.33(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(15) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C20 C25 1.382(15) . ?
C20 C21 1.386(18) . ?
C21 C22 1.360(18) . ?
C21 H21 0.9300 . ?
C23 C24 1.37(2) . ?
C23 C22 1.48(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(18) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C22 H22 0.9300 . ?
