#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/07/7010766.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_7010766
loop_
_publ_author_name
'Kam-Wing Lo, Kenneth'
'Chun-Ming Ng, Dominic'
'Hui, Wai-Ki'
'Cheung, Kung-Kai'
_publ_section_title
;
 Luminescent rhenium(i) polypyridine complexes with an isothiocyanate
 moiety--versatile labelling reagents for biomolecules
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2634
_journal_paper_doi               10.1039/b103371a
_journal_year                    2001
_chemical_formula_moiety         '(C19 H12 N4 O3 S Re)+ (CF3SO3)-'
_chemical_formula_sum            'C20 H12 F3 N4 O6 Re S2'
_chemical_formula_weight         711.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Sat Apr 29 12:55:49 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.508(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.572(1)
_cell_length_b                   15.864(1)
_cell_length_c                   13.054(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      38.8
_cell_measurement_theta_min      36.3
_cell_volume                     2395.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC DiffractometerControl'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      -0.00539
_diffrn_orient_matrix_UB_12      0.02683
_diffrn_orient_matrix_UB_13      0.06903
_diffrn_orient_matrix_UB_21      -0.00647
_diffrn_orient_matrix_UB_22      -0.05698
_diffrn_orient_matrix_UB_23      0.03211
_diffrn_orient_matrix_UB_31      0.08603
_diffrn_orient_matrix_UB_32      -0.00260
_diffrn_orient_matrix_UB_33      0.00876
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.81
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4624
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        -2.51
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.317
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.86
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.205
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3278
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0355
_refine_ls_shift/esd_max         0.0540
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0537
_reflns_number_observed          3278
_reflns_number_total             4397
_reflns_observed_criterion       3.00
_cod_data_source_file            b103371a.txt
_cod_data_source_block           afc962_complex_1_18042000
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 48 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H12 F3 N4 O6 S2 Re'
_cod_database_code               7010766
loop_
_symmetry_equiv_pos_as_xyz
'+x,   +y,   +z'
-x,1/2+y,1/2-z
'-x,   -y,   -z'
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Re(1) 0.15551(3) 0.11807(2) 0.25034(2) 0.0530(1) Uani ? ?
S(1) 0.7579(3) -0.1181(2) 0.0917(3) 0.109(1) Uani ? ?
S(2) 0.6675(4) 0.1710(3) 0.2638(3) 0.122(1) Uani ? ?
F(1) 0.712(1) 0.2512(6) 0.0996(7) 0.221(5) Uani ? ?
F(2) 0.615(1) 0.3197(7) 0.2033(8) 0.235(6) Uani ? ?
F(3) 0.791(1) 0.3002(7) 0.2317(8) 0.200(5) Uani ? ?
O(1) 0.0168(6) 0.2550(4) 0.3596(6) 0.089(2) Uani ? ?
O(2) 0.2988(7) 0.2579(4) 0.1535(6) 0.100(3) Uani ? ?
O(3) -0.0115(7) 0.1343(5) 0.0657(6) 0.097(3) Uani ? ?
O(4) 0.668(1) 0.1972(7) 0.3626(8) 0.219(6) Uani ? ?
O(5) 0.565(1) 0.1483(10) 0.210(2) 0.282(8) Uani ? ?
O(6) 0.769(1) 0.1175(9) 0.229(1) 0.244(9) Uani ? ?
N(1) 0.2670(6) 0.0928(4) 0.3832(5) 0.058(2) Uani ? ?
N(2) 0.0748(6) 0.0137(4) 0.3282(5) 0.060(2) Uani ? ?
N(3) 0.2526(6) 0.0166(4) 0.1724(5) 0.054(2) Uani ? ?
N(4) 0.5490(7) -0.0486(5) 0.1332(7) 0.081(3) Uani ? ?
C(1) 0.0685(8) 0.2036(6) 0.3188(7) 0.065(3) Uani ? ?
C(2) 0.2448(8) 0.2049(6) 0.1880(7) 0.067(3) Uani ? ?
C(3) 0.0483(9) 0.1276(5) 0.1340(7) 0.069(3) Uani ? ?
C(4) 0.3584(9) 0.1389(6) 0.4118(7) 0.075(3) Uani ? ?
C(5) 0.4256(9) 0.1207(8) 0.5009(9) 0.094(4) Uani ? ?
C(6) 0.3978(10) 0.0557(8) 0.5588(8) 0.085(4) Uani ? ?
C(7) 0.305(1) 0.0063(7) 0.5288(8) 0.084(4) Uani ? ?
C(8) 0.2382(8) 0.0240(5) 0.4404(6) 0.063(3) Uani ? ?
C(9) 0.1346(8) -0.0205(5) 0.4088(6) 0.061(3) Uani ? ?
C(10) 0.094(1) -0.0936(6) 0.4556(7) 0.080(3) Uani ? ?
C(11) -0.008(1) -0.1305(6) 0.4215(9) 0.089(4) Uani ? ?
C(12) -0.071(1) -0.0930(7) 0.3426(8) 0.086(4) Uani ? ?
C(13) -0.0269(8) -0.0231(6) 0.2979(7) 0.073(3) Uani ? ?
C(14) 0.1959(8) -0.0401(6) 0.1134(7) 0.070(3) Uani ? ?
C(15) 0.2524(10) -0.0985(7) 0.0573(9) 0.090(4) Uani ? ?
C(16) 0.371(1) -0.1035(6) 0.0605(8) 0.079(3) Uani ? ?
C(17) 0.4289(8) -0.0457(5) 0.1218(6) 0.066(3) Uani ? ?
C(18) 0.3684(7) 0.0144(5) 0.1773(6) 0.058(2) Uani ? ?
C(19) 0.6357(9) -0.0794(7) 0.1138(7) 0.076(3) Uani ? ?
C(20) 0.698(2) 0.263(1) 0.1933(9) 0.128(6) Uani ? ?
H(1) 0.3779 0.1856 0.3707 0.0921 Uani ? ?
H(2) 0.4919 0.1553 0.5183 0.1112 Uani ? ?
H(3) 0.4408 0.0440 0.6201 0.1018 Uani ? ?
H(4) 0.2869 -0.0412 0.5695 0.1015 Uani ? ?
H(5) 0.1385 -0.1183 0.5108 0.0961 Uani ? ?
H(6) -0.0358 -0.1810 0.4519 0.1050 Uani ? ?
H(7) -0.1418 -0.1158 0.3204 0.1017 Uani ? ?
H(8) -0.0704 0.0010 0.2427 0.0882 Uani ? ?
H(9) 0.1147 -0.0392 0.1109 0.0827 Uani ? ?
H(10) 0.2077 -0.1366 0.0155 0.1067 Uani ? ?
H(11) 0.4122 -0.1443 0.0224 0.0951 Uani ? ?
H(12) 0.4088 0.0540 0.2187 0.0689 Uani ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 80 0.003 0.002 InternationalTables
H 0 48 0.000 0.000 'International Tables'
N 0 16 0.006 0.003 'International Tables'
O 0 24 0.011 0.006 'International Tables'
F 0 12 0.017 0.010 'International Tables'
S 0 8 0.125 0.123 'International Tables'
Re 0 4 -1.018 7.231 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Re(1) N(2) 74.8(3) ? ? ? yes
N(1) Re(1) N(3) 86.3(2) ? ? ? yes
N(1) Re(1) C(1) 93.8(3) ? ? ? yes
N(1) Re(1) C(2) 99.0(3) ? ? ? yes
N(1) Re(1) C(3) 173.3(3) ? ? ? yes
N(2) Re(1) N(3) 83.7(3) ? ? ? yes
N(2) Re(1) C(1) 94.8(3) ? ? ? yes
N(2) Re(1) C(2) 172.9(3) ? ? ? yes
N(2) Re(1) C(3) 98.7(3) ? ? ? yes
N(3) Re(1) C(1) 178.5(3) ? ? ? yes
N(3) Re(1) C(2) 92.4(3) ? ? ? yes
N(3) Re(1) C(3) 91.1(3) ? ? ? yes
C(1) Re(1) C(2) 89.1(4) ? ? ? yes
C(1) Re(1) C(3) 88.7(4) ? ? ? yes
C(2) Re(1) C(3) 87.3(4) ? ? ? yes
O(4) S(2) O(5) 122(1) ? ? ? yes
O(4) S(2) O(6) 117(1) ? ? ? yes
O(4) S(2) C(20) 104.3(6) ? ? ? yes
O(5) S(2) O(6) 110.7(9) ? ? ? yes
O(5) S(2) C(20) 97.4(10) ? ? ? yes
O(6) S(2) C(20) 97.9(9) ? ? ? yes
Re(1) N(1) C(4) 125.0(6) ? ? ? yes
Re(1) N(1) C(8) 115.8(5) ? ? ? yes
C(4) N(1) C(8) 119.2(8) ? ? ? yes
Re(1) N(2) C(9) 116.8(5) ? ? ? yes
Re(1) N(2) C(13) 124.8(6) ? ? ? yes
C(9) N(2) C(13) 118.2(7) ? ? ? yes
Re(1) N(3) C(14) 120.1(5) ? ? ? yes
Re(1) N(3) C(18) 120.9(5) ? ? ? yes
C(14) N(3) C(18) 118.9(7) ? ? ? yes
C(17) N(4) C(19) 149.7(10) ? ? ? yes
Re(1) C(1) O(1) 179.7(8) ? ? ? yes
Re(1) C(2) O(2) 178.0(9) ? ? ? yes
Re(1) C(3) O(3) 178.2(9) ? ? ? yes
N(1) C(4) C(5) 122.3(10) ? ? ? yes
C(4) C(5) C(6) 119(1) ? ? ? yes
C(5) C(6) C(7) 118.6(10) ? ? ? yes
C(6) C(7) C(8) 122.0(10 ? ? ? yes
N(1) C(8) C(7) 118.3(9) ? ? ? yes
N(1) C(8) C(9) 116.6(7) ? ? ? yes
C(7) C(8) C(9) 125.0(9) ? ? ? yes
N(2) C(9) C(8) 115.4(7) ? ? ? yes
N(2) C(9) C(10) 119.9(9) ? ? ? yes
C(8) C(9) C(10) 124.6(9) ? ? ? yes
C(9) C(10) C(11) 120.4(10) ? ? ? yes
C(10) C(11) C(12) 119.4(9) ? ? ? yes
C(11) C(12) C(13) 118(1) ? ? ? yes
N(2) C(13) C(12) 123.8(10) ? ? ? yes
N(3) C(14) C(15) 122.0(8) ? ? ? yes
C(14) C(15) C(16) 121.1(9) ? ? ? yes
C(15) C(16) C(17) 116.7(9) ? ? ? yes
N(4) C(17) C(16) 120.5(8) ? ? ? yes
N(4) C(17) C(18) 118.7(8) ? ? ? yes
C(16) C(17) C(18) 120.7(9) ? ? ? yes
N(3) C(18) C(17) 120.5(7) ? ? ? yes
S(1) C(19) N(4) 176.8(10) ? ? ? yes
S(2) C(20) F(1) 114(1) ? ? ? yes
S(2) C(20) F(2) 110(1) ? ? ? yes
S(2) C(20) F(3) 110(1) ? ? ? yes
F(1) C(20) F(2) 108(1) ? ? ? yes
F(1) C(20) F(3) 108(1) ? ? ? yes
F(2) C(20) F(3) 104(1) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re(1) N(1) 2.171(6) ? ? yes
Re(1) N(2) 2.167(6) ? ? yes
Re(1) N(3) 2.225(6) ? ? yes
Re(1) C(1) 1.923(10) ? ? yes
Re(1) C(2) 1.916(9) ? ? yes
Re(1) C(3) 1.941(10) ? ? yes
S(1) C(19) 1.58(1) ? ? yes
S(2) O(4) 1.35(1) ? ? yes
S(2) O(5) 1.41(1) ? ? yes
S(2) O(6) 1.53(1) ? ? yes
S(2) C(20) 1.77(1) ? ? yes
F(1) C(20) 1.25(1) ? ? yes
F(2) C(20) 1.32(2) ? ? yes
F(3) C(20) 1.31(2) ? ? yes
O(1) C(1) 1.15(1) ? ? yes
O(2) C(2) 1.15(1) ? ? yes
O(3) C(3) 1.12(1) ? ? yes
N(1) C(4) 1.33(1) ? ? yes
N(1) C(8) 1.37(1) ? ? yes
N(2) C(9) 1.36(1) ? ? yes
N(2) C(13) 1.36(1) ? ? yes
N(3) C(14) 1.343(10) ? ? yes
N(3) C(18) 1.339(10) ? ? yes
N(4) C(17) 1.39(1) ? ? yes
N(4) C(19) 1.15(1) ? ? yes
C(4) C(5) 1.41(1) ? ? yes
C(5) C(6) 1.32(1) ? ? yes
C(6) C(7) 1.38(2) ? ? yes
C(7) C(8) 1.40(1) ? ? yes
C(8) C(9) 1.44(1) ? ? yes
C(9) C(10) 1.40(1) ? ? yes
C(10) C(11) 1.38(2) ? ? yes
C(11) C(12) 1.38(2) ? ? yes
C(12) C(13) 1.36(1) ? ? yes
C(14) C(15) 1.36(1) ? ? yes
C(15) C(16) 1.37(1) ? ? yes
C(16) C(17) 1.38(1) ? ? yes
C(17) C(18) 1.40(1) ? ? yes
