#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:17:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179783 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007903.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_7007903
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            'C22 H29 F6 N2 O6 P2 Re'
_chemical_formula_weight         779.61
_chemical_name_common            7+
_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                99.49(6)
_cell_angle_beta                 102.22(3)
_cell_angle_gamma                106.75(5)
_cell_formula_units_Z            2
_cell_length_a                   8.793(3)
_cell_length_b                   11.660(10)
_cell_length_c                   16.127(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35.05
_cell_measurement_theta_min      31.47
_cell_volume                     1501.7(16)
_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  0.1140
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7443
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.227
_exptl_absorpt_correction_T_max  0.5697
_exptl_absorpt_correction_T_min  0.4180
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.201
_refine_diff_density_min         -3.900
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0773
_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)+(0.1525P)²+3.2152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2296
_reflns_number_gt                5452
_reflns_number_total             6891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407947g.txt
_cod_data_source_block           7+cif
_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_cell_volume        1501.7(15)
_cod_database_code               7007903
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
C1 C 0.588(2) 0.1584(16) 0.6256(9) 0.103(4) Uani 1 1 d . . .
C2 C 0.7953(19) 0.0721(15) 0.5520(10) 0.099(4) Uani 1 1 d . . .
C3 C 0.612(2) -0.0721(15) 0.6370(8) 0.106(5) Uani 1 1 d . . .
C4 C 0.6627(12) 0.1749(9) 0.8364(7) 0.068(2) Uani 1 1 d . . .
H4 H 0.5769 0.1855 0.7970 0.082 Uiso 1 1 calc R . .
C5 C 0.6719(14) 0.2035(10) 0.9227(8) 0.077(3) Uani 1 1 d . . .
H5 H 0.5948 0.2330 0.9420 0.093 Uiso 1 1 calc R . .
C6 C 0.7989(15) 0.1874(10) 0.9812(7) 0.077(3) Uani 1 1 d . . .
H6 H 0.8070 0.2047 1.0407 0.092 Uiso 1 1 calc R . .
C7 C 0.9130(13) 0.1461(9) 0.9515(6) 0.066(2) Uani 1 1 d . . .
H7 H 1.0014 0.1376 0.9903 0.080 Uiso 1 1 calc R . .
C8 C 0.8934(11) 0.1167(8) 0.8608(5) 0.0553(17) Uani 1 1 d . . .
C9 C 1.0021(11) 0.0644(8) 0.8198(5) 0.0566(17) Uani 1 1 d . . .
C10 C 1.1332(13) 0.0356(10) 0.8692(8) 0.071(2) Uani 1 1 d . . .
H10 H 1.1540 0.0490 0.9297 0.085 Uiso 1 1 calc R . .
C11 C 1.2291(16) -0.0123(11) 0.8269(10) 0.089(3) Uani 1 1 d . . .
H11 H 1.3170 -0.0304 0.8585 0.107 Uiso 1 1 calc R . .
C12 C 1.1952(17) -0.0329(12) 0.7394(11) 0.095(4) Uani 1 1 d . . .
H12 H 1.2566 -0.0682 0.7096 0.114 Uiso 1 1 calc R . .
C13 C 1.0674(16) -0.0008(12) 0.6942(8) 0.084(3) Uani 1 1 d . . .
H13 H 1.0476 -0.0118 0.6340 0.101 Uiso 1 1 calc R . .
C14 C 0.840(5) 0.487(3) 0.7387(14) 0.210(15) Uani 1 1 d . . .
H14 H 0.7462 0.4212 0.7434 0.252 Uiso 1 1 calc R . .
C15 C 0.750(6) 0.533(4) 0.676(2) 0.33(3) Uani 1 1 d . . .
H15A H 0.6349 0.5025 0.6734 0.498 Uiso 1 1 calc R . .
H15B H 0.7643 0.5048 0.6196 0.498 Uiso 1 1 calc R . .
H15C H 0.7896 0.6211 0.6924 0.498 Uiso 1 1 calc R . .
C16 C 0.882(4) 0.560(3) 0.823(2) 0.25(2) Uani 1 1 d . . .
H16A H 0.9589 0.5346 0.8616 0.371 Uiso 1 1 calc R . .
H16B H 0.7842 0.5495 0.8429 0.371 Uiso 1 1 calc R . .
H16C H 0.9313 0.6447 0.8236 0.371 Uiso 1 1 calc R . .
C17 C 1.2447(13) 0.4245(10) 0.8428(8) 0.084(3) Uani 1 1 d . . .
H17 H 1.2562 0.4952 0.8162 0.101 Uiso 1 1 calc R . .
C18 C 1.383(2) 0.3748(18) 0.8367(12) 0.115(5) Uani 1 1 d . . .
H18A H 1.3760 0.3097 0.8667 0.172 Uiso 1 1 calc R . .
H18B H 1.4871 0.4398 0.8632 0.172 Uiso 1 1 calc R . .
H18C H 1.3743 0.3433 0.7764 0.172 Uiso 1 1 calc R . .
C19 C 1.241(2) 0.4632(15) 0.9381(9) 0.113(5) Uani 1 1 d . . .
H19C H 1.1456 0.4866 0.9393 0.169 Uiso 1 1 calc R . .
H19B H 1.3391 0.5318 0.9695 0.169 Uiso 1 1 calc R . .
H19A H 1.2373 0.3952 0.9650 0.169 Uiso 1 1 calc R . .
C20 C 1.119(3) 0.375(2) 0.5841(15) 0.146(8) Uani 1 1 d . . .
H20 H 1.0121 0.3802 0.5559 0.175 Uiso 1 1 calc R . .
C21 C 1.232(5) 0.492(4) 0.601(2) 0.35(3) Uani 1 1 d . . .
H21A H 1.2058 0.5477 0.6425 0.521 Uiso 1 1 calc R . .
H21B H 1.2273 0.5195 0.5480 0.521 Uiso 1 1 calc R . .
H21C H 1.3411 0.4912 0.6252 0.521 Uiso 1 1 calc R . .
C22 C 1.157(5) 0.296(3) 0.5189(19) 0.24(2) Uani 1 1 d . . .
H22A H 1.2745 0.3118 0.5334 0.362 Uiso 1 1 calc R . .
H22B H 1.1214 0.3115 0.4627 0.362 Uiso 1 1 calc R . .
H22C H 1.1017 0.2110 0.5171 0.362 Uiso 1 1 calc R . .
N1 N 0.7704(9) 0.1322(7) 0.8048(5) 0.0582(15) Uani 1 1 d . . .
N2 N 0.9714(12) 0.0455(8) 0.7337(6) 0.0685(19) Uani 1 1 d . . .
O1 O 0.4807(15) 0.1902(14) 0.6013(10) 0.143(5) Uani 1 1 d . . .
O2 O 0.8129(17) 0.0564(15) 0.4842(7) 0.138(5) Uani 1 1 d . . .
O3 O 0.5223(18) -0.1663(12) 0.6123(8) 0.147(5) Uani 1 1 d . . .
O4 O 0.9093(19) 0.4206(12) 0.7068(11) 0.173(7) Uani 1 1 d . . .
O5 O 1.0850(11) 0.3281(8) 0.7980(6) 0.101(3) Uani 1 1 d . . .
O6 O 1.1018(17) 0.3357(13) 0.6534(9) 0.144(5) Uani 1 1 d . . .
P1 P 0.9692(3) 0.3082(2) 0.70623(18) 0.0654(5) Uani 1 1 d . . .
P2 P 0.5599(3) -0.2130(2) 0.86878(19) 0.0692(6) Uani 1 1 d . . .
F1 F 0.5318(14) -0.1293(9) 0.8028(6) 0.119(3) Uani 1 1 d . . .
F2 F 0.5403(13) -0.3235(9) 0.7956(7) 0.129(3) Uani 1 1 d . . .
F3 F 0.3658(11) -0.2628(8) 0.8578(8) 0.122(3) Uani 1 1 d . . .
F4 F 0.7530(11) -0.1578(9) 0.8866(8) 0.135(4) Uani 1 1 d . . .
F5 F 0.5707(13) -0.0996(7) 0.9444(6) 0.118(3) Uani 1 1 d . . .
F6 F 0.5838(16) -0.2890(10) 0.9390(9) 0.152(4) Uani 1 1 d . . .
Re1 Re 0.76902(4) 0.10038(3) 0.66738(2) 0.06614(18) 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'
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'
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'
Re Re -1.0185 7.2310 '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
O1 C1 Re1 178.8(16) . . ?
O2 C2 Re1 179.1(16) . . ?
O3 C3 Re1 173.3(13) . . ?
N1 C4 C5 123.6(10) . . ?
N1 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C4 C5 C6 118.2(9) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 119.9(9) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 118.4(10) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
N1 C8 C7 121.3(8) . . ?
N1 C8 C9 114.7(7) . . ?
C7 C8 C9 123.9(8) . . ?
N2 C9 C10 120.9(9) . . ?
N2 C9 C8 116.8(8) . . ?
C10 C9 C8 122.2(8) . . ?
C11 C10 C9 119.0(11) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 119.6(12) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 119.0(11) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
N2 C13 C12 122.7(12) . . ?
N2 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
O4 C14 C16 130(3) . . ?
O4 C14 C15 113(2) . . ?
C16 C14 C15 112(2) . . ?
O4 C14 H14 97.2 . . ?
C16 C14 H14 97.2 . . ?
C15 C14 H14 97.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 110.0(12) . . ?
O5 C17 C19 105.8(11) . . ?
C18 C17 C19 111.7(12) . . ?
O5 C17 H17 109.8 . . ?
C18 C17 H17 109.8 . . ?
C19 C17 H17 109.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
C17 C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
O6 C20 C21 114(2) . . ?
O6 C20 C22 116(2) . . ?
C21 C20 C22 108(3) . . ?
O6 C20 H20 105.9 . . ?
C21 C20 H20 105.9 . . ?
C22 C20 H20 105.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 N1 C4 118.5(8) . . ?
C8 N1 Re1 117.4(6) . . ?
C4 N1 Re1 123.9(7) . . ?
C9 N2 C13 118.7(10) . . ?
C9 N2 Re1 116.3(6) . . ?
C13 N2 Re1 124.9(8) . . ?
C14 O4 P1 149(2) . . ?
C17 O5 P1 129.3(7) . . ?
C20 O6 P1 138.8(17) . . ?
O4 P1 O5 107.7(7) . . ?
O4 P1 O6 102.0(10) . . ?
O5 P1 O6 99.4(7) . . ?
O4 P1 Re1 120.0(6) . . ?
O5 P1 Re1 107.8(3) . . ?
O6 P1 Re1 117.8(6) . . ?
F2 P2 F6 90.9(7) . . ?
F2 P2 F4 94.2(6) . . ?
F6 P2 F4 89.8(7) . . ?
F2 P2 F1 93.3(6) . . ?
F6 P2 F1 175.6(7) . . ?
F4 P2 F1 91.5(6) . . ?
F2 P2 F3 89.9(5) . . ?
F6 P2 F3 88.8(7) . . ?
F4 P2 F3 175.7(6) . . ?
F1 P2 F3 89.6(6) . . ?
F2 P2 F5 177.2(6) . . ?
F6 P2 F5 89.4(7) . . ?
F4 P2 F5 88.6(6) . . ?
F1 P2 F5 86.4(5) . . ?
F3 P2 F5 87.3(5) . . ?
C2 Re1 C1 89.3(7) . . ?
C2 Re1 C3 88.5(6) . . ?
C1 Re1 C3 90.3(8) . . ?
C2 Re1 N1 172.8(5) . . ?
C1 Re1 N1 97.5(5) . . ?
C3 Re1 N1 93.8(4) . . ?
C2 Re1 N2 98.9(5) . . ?
C1 Re1 N2 171.6(5) . . ?
C3 Re1 N2 91.5(6) . . ?
N1 Re1 N2 74.2(3) . . ?
C2 Re1 P1 91.4(5) . . ?
C1 Re1 P1 91.9(5) . . ?
C3 Re1 P1 177.8(6) . . ?
N1 Re1 P1 86.1(2) . . ?
N2 Re1 P1 86.4(2) . . ?
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
C1 O1 1.13(2) . ?
C1 Re1 1.941(18) . ?
C2 O2 1.130(17) . ?
C2 Re1 1.909(15) . ?
C3 O3 1.101(18) . ?
C3 Re1 1.994(16) . ?
C4 N1 1.340(12) . ?
C4 C5 1.357(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.369(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(12) . ?
C7 H7 0.9300 . ?
C8 N1 1.331(12) . ?
C8 C9 1.482(12) . ?
C9 N2 1.324(12) . ?
C9 C10 1.414(13) . ?
C10 C11 1.370(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.34(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.39(2) . ?
C12 H12 0.9300 . ?
C13 N2 1.337(14) . ?
C13 H13 0.9300 . ?
C14 O4 1.23(2) . ?
C14 C16 1.39(3) . ?
C14 C15 1.42(4) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O5 1.467(11) . ?
C17 C18 1.50(2) . ?
C17 C19 1.537(19) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19A 0.9600 . ?
C20 O6 1.30(2) . ?
C20 C21 1.38(4) . ?
C20 C22 1.44(3) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Re1 2.182(7) . ?
N2 Re1 2.190(10) . ?
O4 P1 1.547(11) . ?
O5 P1 1.548(9) . ?
O6 P1 1.575(12) . ?
P1 Re1 2.437(4) . ?
P2 F2 1.539(8) . ?
P2 F6 1.566(10) . ?
P2 F4 1.575(9) . ?
P2 F1 1.586(8) . ?
P2 F3 1.597(9) . ?
P2 F5 1.611(8) . ?
