#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:17:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179783 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007905.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_7007905
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            'C17 H17 F3 N2 O9 P Re S'
_chemical_formula_weight         699.56
_chemical_name_common            9+
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 94.790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.574(2)
_cell_length_b                   12.052(2)
_cell_length_c                   14.391(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35.05
_cell_measurement_theta_min      31.59
_cell_volume                     2346.1(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3665
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.411
_exptl_absorpt_correction_T_max  0.6137
_exptl_absorpt_correction_T_min  0.2936
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.100
_refine_diff_density_min         -1.993
_refine_diff_density_rms         0.522
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3552
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0482
_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)+(0.0696P)²+6.8418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                3237
_reflns_number_total             3552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407947g.txt
_cod_data_source_block           9+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      'C c'
_cod_database_code               7007905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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 0.75098(4) -0.48352(3) 0.81198(4) 0.04467(14) Uani 1 1 d . . .
S1 S 0.2497(5) -0.5228(4) 0.9150(4) 0.0773(12) Uani 1 1 d . . .
P1 P 0.8577(2) -0.5633(3) 0.7022(2) 0.0459(6) Uani 1 1 d . . .
N1 N 0.6339(8) -0.5826(10) 0.7434(7) 0.052(2) Uani 1 1 d . . .
N2 N 0.6901(7) -0.3804(10) 0.6972(6) 0.047(2) Uani 1 1 d . . .
O1 O 0.8192(10) -0.6507(13) 0.9646(9) 0.089(4) Uani 1 1 d . . .
O2 O 0.9163(8) -0.3290(10) 0.8914(8) 0.070(3) Uani 1 1 d . . .
O3 O 0.6078(10) -0.3784(15) 0.9438(9) 0.090(4) Uani 1 1 d . . .
O4 O 0.8031(9) -0.6201(9) 0.6126(8) 0.068(3) Uani 1 1 d . . .
O5 O 0.9201(8) -0.4694(8) 0.6587(8) 0.058(2) Uani 1 1 d . . .
O6 O 0.9322(8) -0.6588(9) 0.7352(8) 0.069(3) Uani 1 1 d . . .
O7 O 0.2313(15) -0.6345(12) 0.8860(13) 0.112(6) Uani 1 1 d . . .
O8 O 0.1667(16) -0.449(2) 0.896(2) 0.158(12) Uani 1 1 d . . .
O9 O 0.309(2) -0.5062(16) 0.9997(17) 0.128(9) Uani 1 1 d . . .
F1 F 0.347(3) -0.3691(19) 0.841(2) 0.231(14) Uani 1 1 d . . .
F2 F 0.414(3) -0.532(3) 0.840(3) 0.217(16) Uani 1 1 d . . .
F3 F 0.273(6) -0.487(3) 0.7477(16) 0.31(3) Uani 1 1 d . . .
C1 C 0.7971(12) -0.5909(14) 0.9089(10) 0.064(4) Uani 1 1 d . . .
C2 C 0.8536(9) -0.3870(11) 0.8613(8) 0.051(3) Uani 1 1 d . . .
C3 C 0.6597(11) -0.4177(14) 0.8962(9) 0.059(3) Uani 1 1 d . . .
C4 C 0.6107(15) -0.6859(17) 0.7675(10) 0.079(5) Uani 1 1 d . . .
H4 H 0.6477 -0.7188 0.8173 0.095 Uiso 1 1 calc R . .
C5 C 0.5357(16) -0.746(2) 0.7230(14) 0.092(7) Uani 1 1 d . . .
H5 H 0.5225 -0.8175 0.7419 0.111 Uiso 1 1 calc R . .
C6 C 0.4806(13) -0.699(2) 0.6508(15) 0.095(8) Uani 1 1 d . . .
H6 H 0.4278 -0.7374 0.6210 0.114 Uiso 1 1 calc R . .
C7 C 0.5026(11) -0.5917(19) 0.6209(12) 0.075(5) Uani 1 1 d . . .
H7 H 0.4671 -0.5595 0.5698 0.090 Uiso 1 1 calc R . .
C8 C 0.5798(11) -0.5350(15) 0.6703(10) 0.061(4) Uani 1 1 d . . .
C9 C 0.6120(9) -0.4237(13) 0.6442(9) 0.055(3) Uani 1 1 d . . .
C10 C 0.5690(12) -0.3627(15) 0.5672(10) 0.068(4) Uani 1 1 d . . .
H10 H 0.5153 -0.3913 0.5305 0.082 Uiso 1 1 calc R . .
C11 C 0.6068(14) -0.2619(18) 0.5473(11) 0.081(6) Uani 1 1 d . . .
H11 H 0.5799 -0.2230 0.4953 0.097 Uiso 1 1 calc R . .
C12 C 0.6853(13) -0.2153(14) 0.6034(11) 0.068(4) Uani 1 1 d . . .
H12 H 0.7103 -0.1454 0.5910 0.081 Uiso 1 1 calc R . .
C13 C 0.7235(9) -0.2774(11) 0.6773(9) 0.052(3) Uani 1 1 d . . .
H13 H 0.7751 -0.2476 0.7161 0.062 Uiso 1 1 calc R . .
C14 C 0.7940(16) -0.7367(13) 0.5958(13) 0.080(5) Uani 1 1 d . . .
H14C H 0.8575 -0.7713 0.6076 0.120 Uiso 1 1 calc R . .
H14B H 0.7696 -0.7491 0.5321 0.120 Uiso 1 1 calc R . .
H14A H 0.7487 -0.7679 0.6364 0.120 Uiso 1 1 calc R . .
C15 C 0.9916(14) -0.4947(16) 0.5926(17) 0.076(5) Uani 1 1 d . . .
H15C H 1.0538 -0.5130 0.6256 0.113 Uiso 1 1 calc R . .
H15A H 0.9997 -0.4313 0.5536 0.113 Uiso 1 1 calc R . .
H15B H 0.9686 -0.5565 0.5547 0.113 Uiso 1 1 calc R . .
C16 C 1.0080(14) -0.641(2) 0.8099(14) 0.091(6) Uani 1 1 d . . .
H16A H 1.0394 -0.5706 0.8013 0.136 Uiso 1 1 calc R . .
H16B H 1.0563 -0.6990 0.8098 0.136 Uiso 1 1 calc R . .
H16C H 0.9789 -0.6408 0.8685 0.136 Uiso 1 1 calc R . .
C17 C 0.323(4) -0.472(3) 0.828(3) 0.135(14) 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'
F F 0.0171 0.0103 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C2 Re1 C1 87.6(6) . . ?
C2 Re1 C3 90.1(6) . . ?
C1 Re1 C3 90.4(7) . . ?
C2 Re1 N1 174.2(5) . . ?
C1 Re1 N1 98.0(6) . . ?
C3 Re1 N1 91.6(5) . . ?
C2 Re1 N2 98.9(4) . . ?
C1 Re1 N2 173.4(6) . . ?
C3 Re1 N2 91.1(5) . . ?
N1 Re1 N2 75.5(4) . . ?
C2 Re1 P1 91.5(4) . . ?
C1 Re1 P1 91.7(5) . . ?
C3 Re1 P1 177.4(4) . . ?
N1 Re1 P1 86.6(3) . . ?
N2 Re1 P1 86.7(3) . . ?
O5 P1 O6 106.9(6) . . ?
O5 P1 O4 102.5(7) . . ?
O6 P1 O4 100.0(6) . . ?
O5 P1 Re1 110.1(4) . . ?
O6 P1 Re1 119.7(5) . . ?
O4 P1 Re1 115.8(5) . . ?
O9 S1 O7 117.3(11) . . ?
O9 S1 O8 117.0(16) . . ?
O7 S1 O8 114.4(12) . . ?
O9 S1 C17 104.2(19) . . ?
O7 S1 C17 102.3(15) . . ?
O8 S1 C17 97(2) . . ?
C9 N2 C13 119.4(11) . . ?
C9 N2 Re1 115.9(9) . . ?
C13 N2 Re1 124.7(8) . . ?
O2 C2 Re1 179.6(12) . . ?
C16 O6 P1 120.9(13) . . ?
C4 N1 C8 118.0(13) . . ?
C4 N1 Re1 125.2(11) . . ?
C8 N1 Re1 116.8(9) . . ?
N1 C8 C7 121.5(17) . . ?
N1 C8 C9 115.5(11) . . ?
C7 C8 C9 122.9(16) . . ?
N2 C13 C12 123.5(14) . . ?
N2 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N2 C9 C10 119.5(14) . . ?
N2 C9 C8 116.2(12) . . ?
C10 C9 C8 124.3(13) . . ?
O1 C1 Re1 177.1(16) . . ?
O3 C3 Re1 178.8(16) . . ?
N1 C4 C5 124(2) . . ?
N1 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C8 C7 C6 117.8(19) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C11 C10 C9 119.5(15) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C6 C5 C4 119(2) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 120.2(15) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
O4 C14 H14C 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
O4 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C15 O5 P1 121.5(10) . . ?
C10 C11 C12 121.3(14) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
O5 C15 H15C 109.5 . . ?
O5 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 O4 P1 126.1(11) . . ?
C13 C12 C11 116.8(16) . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F1 C17 F3 111(4) . . ?
F1 C17 F2 106(4) . . ?
F3 C17 F2 115(5) . . ?
F1 C17 S1 112(3) . . ?
F3 C17 S1 107(4) . . ?
F2 C17 S1 105(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 C2 1.906(13) . ?
Re1 C1 1.966(13) . ?
Re1 C3 1.971(14) . ?
Re1 N1 2.159(9) . ?
Re1 N2 2.174(10) . ?
Re1 P1 2.429(3) . ?
P1 O5 1.575(11) . ?
P1 O6 1.579(10) . ?
P1 O4 1.589(10) . ?
S1 O9 1.42(2) . ?
S1 O7 1.425(15) . ?
S1 O8 1.45(2) . ?
S1 C17 1.78(4) . ?
O2 C2 1.157(16) . ?
N2 C9 1.357(16) . ?
N2 C13 1.361(18) . ?
O6 C16 1.442(19) . ?
N1 C4 1.34(2) . ?
N1 C8 1.36(2) . ?
C8 C7 1.39(2) . ?
C8 C9 1.47(2) . ?
O3 C3 1.128(19) . ?
C13 C12 1.367(19) . ?
C13 H13 0.9300 . ?
C9 C10 1.41(2) . ?
C1 O1 1.101(17) . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C7 C6 1.40(3) . ?
C7 H7 0.9300 . ?
C10 C11 1.36(3) . ?
C10 H10 0.9300 . ?
C5 C6 1.35(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C14 O4 1.429(18) . ?
C14 H14C 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14A 0.9600 . ?
O5 C15 1.45(2) . ?
C11 C12 1.40(3) . ?
C11 H11 0.9300 . ?
C15 H15C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C12 H12 0.9300 . ?
F1 C17 1.29(4) . ?
F2 C17 1.42(6) . ?
F3 C17 1.30(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
