#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:02:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180056 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/02/7050238.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_7050238
loop_
_publ_author_name
'Nail M. Shavaleev'
'Andrea Barbieri'
'Zöe R. Bell'
'Michael D. Ward'
'Francesco Barigelletti'
_publ_section_title
;
 New ligands in the 2,2'-dipyridylamine series and their Re(I)
 complexes; synthesis, structures and luminescence properties
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              398
_journal_page_last               405
_journal_paper_doi               10.1039/b312647a
_journal_volume                  28
_journal_year                    2004
_chemical_formula_moiety         'C36 H24 Cl2 N8 O6 Re2'
_chemical_formula_sum            'C18 H12 Cl N4 O3 Re'
_chemical_formula_weight         553.96
_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                98.149(15)
_cell_angle_beta                 111.39(2)
_cell_angle_gamma                112.669(15)
_cell_formula_units_Z            4
_cell_length_a                   11.125(4)
_cell_length_b                   14.259(4)
_cell_length_c                   14.454(6)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      1
_cell_measurement_theta_min      0.62097
_cell_volume                     1860.6(13)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1998)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17961
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.701
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.149
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0481
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                5973
_reflns_number_total             8189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312647a.txt
_cod_data_source_block           polo
_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        1860.5(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050238
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
Re1 Re 0.40018(4) 0.31733(2) 0.23004(2) 0.01587(10) Uani 1 1 d . . .
Cl1 Cl 0.3295(2) 0.17444(16) 0.30887(16) 0.0201(4) Uani 1 1 d . . .
O41 O 0.4737(8) 0.4956(6) 0.1331(6) 0.0403(18) Uani 1 1 d . . .
O51 O 0.5927(7) 0.5000(5) 0.4422(5) 0.0230(13) Uani 1 1 d . . .
O61 O 0.6770(7) 0.3017(6) 0.2540(5) 0.0356(17) Uani 1 1 d . . .
N1 N 0.1247(8) 0.2758(5) 0.0270(5) 0.0169(15) Uani 1 1 d . . .
N11 N 0.1881(7) 0.3069(5) 0.2053(5) 0.0151(14) Uani 1 1 d . . .
N21 N 0.2572(7) 0.1828(5) 0.0805(5) 0.0138(14) Uani 1 1 d . . .
N31 N 0.0877(8) 0.4865(5) -0.0851(6) 0.0214(16) Uani 1 1 d . . .
C12 C 0.0857(9) 0.2896(6) 0.1097(7) 0.0172(17) Uani 1 1 d . . .
C13 C -0.0473(9) 0.2832(6) 0.0901(6) 0.0167(17) Uani 1 1 d . . .
H13A H -0.1142 0.2721 0.0227 0.020 Uiso 1 1 calc R . .
C14 C -0.0800(9) 0.2938(6) 0.1745(6) 0.0179(18) Uani 1 1 d . . .
H14A H -0.1700 0.2889 0.1645 0.021 Uiso 1 1 calc R . .
C15 C 0.0236(10) 0.3115(7) 0.2720(7) 0.0207(19) Uani 1 1 d . . .
H15A H 0.0048 0.3201 0.3294 0.025 Uiso 1 1 calc R . .
C16 C 0.1551(10) 0.3166(6) 0.2861(7) 0.0181(18) Uani 1 1 d . . .
H16A H 0.2231 0.3270 0.3528 0.022 Uiso 1 1 calc R . .
C22 C 0.1433(9) 0.1835(6) 0.0042(7) 0.0175(17) Uani 1 1 d . . .
C23 C 0.0442(9) 0.0966(6) -0.0893(6) 0.0172(17) Uani 1 1 d . . .
H23A H -0.0360 0.0981 -0.1390 0.021 Uiso 1 1 calc R . .
C24 C 0.0675(9) 0.0078(6) -0.1067(6) 0.0184(17) Uani 1 1 d . . .
H24A H 0.0057 -0.0495 -0.1695 0.022 Uiso 1 1 calc R . .
C25 C 0.1826(10) 0.0065(7) -0.0298(7) 0.0217(19) Uani 1 1 d . . .
H25A H 0.2002 -0.0519 -0.0394 0.026 Uiso 1 1 calc R . .
C26 C 0.2733(10) 0.0934(7) 0.0631(7) 0.0208(18) Uani 1 1 d . . .
H26A H 0.3489 0.0900 0.1160 0.025 Uiso 1 1 calc R . .
C32 C 0.0846(10) 0.4211(7) -0.0279(7) 0.0202(13) Uani 1 1 d . . .
H32A H 0.0567 0.4316 0.0244 0.024 Uiso 1 1 calc R . .
C33 C 0.1199(9) 0.3381(6) -0.0401(6) 0.0168(17) Uani 1 1 d . . .
C34 C 0.1578(11) 0.3221(7) -0.1202(7) 0.028(2) Uani 1 1 d . . .
H34A H 0.1806 0.2669 -0.1328 0.034 Uiso 1 1 calc R . .
C35 C 0.1615(10) 0.3886(7) -0.1812(6) 0.0202(13) Uani 1 1 d . . .
H35A H 0.1887 0.3791 -0.2341 0.024 Uiso 1 1 calc R . .
C36 C 0.1246(11) 0.4694(7) -0.1634(7) 0.027(2) Uani 1 1 d . . .
H36A H 0.1251 0.5128 -0.2059 0.033 Uiso 1 1 calc R . .
C41 C 0.4412(9) 0.4243(8) 0.1652(7) 0.024(2) Uani 1 1 d . . .
C51 C 0.5183(10) 0.4304(7) 0.3626(7) 0.0217(19) Uani 1 1 d . . .
C61 C 0.5715(10) 0.3069(7) 0.2444(7) 0.0220(19) Uani 1 1 d . . .
Re2 Re -0.52075(4) 0.12360(2) -0.20464(2) 0.01524(10) Uani 1 1 d . . .
Cl2 Cl -0.2901(2) 0.11901(16) -0.17333(15) 0.0191(4) Uani 1 1 d . . .
O141 O -0.4049(8) 0.2749(5) 0.0175(5) 0.0316(16) Uani 1 1 d . . .
O151 O -0.8034(7) 0.1354(5) -0.2505(5) 0.0257(14) Uani 1 1 d . . .
O161 O -0.6246(8) -0.0689(5) -0.1273(6) 0.0354(17) Uani 1 1 d . . .
N2 N -0.6636(7) 0.1484(5) -0.4261(5) 0.0183(15) Uani 1 1 d . . .
N111 N -0.4386(8) 0.2509(5) -0.2683(5) 0.0159(14) Uani 1 1 d . . .
N121 N -0.6016(7) 0.0212(5) -0.3653(5) 0.0136(14) Uani 1 1 d . . .
C135 C -1.0360(9) 0.1079(7) -0.5850(7) 0.0208(18) Uani 1 1 d . . .
H13B H -1.1257 0.0566 -0.6408 0.025 Uiso 1 1 calc R . .
C112 C -0.5222(9) 0.2430(6) -0.3674(6) 0.0167(17) Uani 1 1 d . . .
C113 C -0.4763(10) 0.3194(7) -0.4135(7) 0.0215(19) Uani 1 1 d . . .
H11A H -0.5365 0.3109 -0.4821 0.026 Uiso 1 1 calc R . .
C114 C -0.3401(9) 0.4081(6) -0.3560(6) 0.0179(17) Uani 1 1 d . . .
H11B H -0.3075 0.4610 -0.3850 0.021 Uiso 1 1 calc R . .
C115 C -0.2525(10) 0.4179(7) -0.2551(7) 0.025(2) Uani 1 1 d . . .
H11C H -0.1599 0.4771 -0.2148 0.030 Uiso 1 1 calc R . .
C116 C -0.3055(9) 0.3381(7) -0.2154(7) 0.0218(19) Uani 1 1 d . . .
H11D H -0.2454 0.3448 -0.1476 0.026 Uiso 1 1 calc R . .
C122 C -0.6622(10) 0.0495(6) -0.4499(7) 0.0201(18) Uani 1 1 d . . .
C123 C -0.7135(9) -0.0138(7) -0.5526(6) 0.0184(17) Uani 1 1 d . . .
H12A H -0.7516 0.0080 -0.6092 0.022 Uiso 1 1 calc R . .
C124 C -0.7067(9) -0.1092(7) -0.5690(7) 0.0203(18) Uani 1 1 d . . .
H12B H -0.7455 -0.1539 -0.6372 0.024 Uiso 1 1 calc R . .
C125 C -0.6431(9) -0.1382(6) -0.4851(6) 0.0164(17) Uani 1 1 d . . .
H12C H -0.6369 -0.2017 -0.4951 0.020 Uiso 1 1 calc R . .
C126 C -0.5870(9) -0.0679(6) -0.3822(6) 0.0173(17) Uani 1 1 d . . .
H12D H -0.5386 -0.0843 -0.3246 0.021 Uiso 1 1 calc R . .
C134 C -0.9171(10) 0.0896(7) -0.5509(7) 0.0225(19) Uani 1 1 d . . .
H13C H -0.9261 0.0249 -0.5847 0.027 Uiso 1 1 calc R . .
C133 C -0.7850(9) 0.1654(7) -0.4678(6) 0.0185(17) Uani 1 1 d . . .
C132 C -0.7777(9) 0.2612(7) -0.4197(7) 0.0199(18) Uani 1 1 d . . .
H13D H -0.6893 0.3136 -0.3635 0.024 Uiso 1 1 calc R . .
N131 N -0.8932(9) 0.2810(6) -0.4512(7) 0.0307(19) Uani 1 1 d . . .
C136 C -1.0171(10) 0.2052(8) -0.5333(8) 0.030(2) Uani 1 1 d . . .
H13F H -1.0964 0.2189 -0.5573 0.035 Uiso 1 1 calc R . .
C141 C -0.4464(10) 0.2180(8) -0.0642(7) 0.026(2) Uani 1 1 d . . .
C151 C -0.6993(10) 0.1278(7) -0.2357(7) 0.0203(19) Uani 1 1 d . . .
C161 C -0.5875(10) 0.0041(8) -0.1573(6) 0.023(2) 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'
Cl Cl 0.1484 0.1585 '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'
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
C41 Re1 C61 91.5(4) . . ?
C41 Re1 C51 87.8(4) . . ?
C61 Re1 C51 88.2(4) . . ?
C41 Re1 N11 93.4(3) . . ?
C61 Re1 N11 172.7(3) . . ?
C51 Re1 N11 97.4(3) . . ?
C41 Re1 N21 94.5(3) . . ?
C61 Re1 N21 93.3(3) . . ?
C51 Re1 N21 177.2(3) . . ?
N11 Re1 N21 80.8(2) . . ?
C41 Re1 Cl1 176.3(3) . . ?
C61 Re1 Cl1 91.9(3) . . ?
C51 Re1 Cl1 93.8(3) . . ?
N11 Re1 Cl1 83.14(18) . . ?
N21 Re1 Cl1 83.77(18) . . ?
C33 N1 C22 121.0(6) . . ?
C33 N1 C12 122.1(6) . . ?
C22 N1 C12 116.0(6) . . ?
C12 N11 C16 117.4(7) . . ?
C12 N11 Re1 121.7(5) . . ?
C16 N11 Re1 120.9(6) . . ?
C22 N21 C26 117.0(7) . . ?
C22 N21 Re1 120.7(5) . . ?
C26 N21 Re1 122.2(6) . . ?
C32 N31 C36 117.6(7) . . ?
N11 C12 C13 124.1(7) . . ?
N11 C12 N1 114.7(7) . . ?
C13 C12 N1 121.2(8) . . ?
C12 C13 C14 118.0(8) . . ?
C15 C14 C13 118.3(7) . . ?
C14 C15 C16 120.7(7) . . ?
N11 C16 C15 121.5(8) . . ?
N21 C22 C23 122.5(7) . . ?
N21 C22 N1 115.7(7) . . ?
C23 C22 N1 121.7(8) . . ?
C24 C23 C22 119.1(8) . . ?
C25 C24 C23 118.7(7) . . ?
C24 C25 C26 119.4(8) . . ?
N21 C26 C25 123.2(8) . . ?
N31 C32 C33 125.1(7) . . ?
C34 C33 C32 116.5(8) . . ?
C34 C33 N1 120.6(7) . . ?
C32 C33 N1 122.9(7) . . ?
C35 C34 C33 119.8(7) . . ?
C34 C35 C36 119.9(7) . . ?
N31 C36 C35 121.2(8) . . ?
O41 C41 Re1 174.8(8) . . ?
O51 C51 Re1 178.2(8) . . ?
O61 C61 Re1 179.2(9) . . ?
C151 Re2 C161 89.4(4) . . ?
C151 Re2 C141 86.7(4) . . ?
C161 Re2 C141 88.3(4) . . ?
C151 Re2 N111 94.4(3) . . ?
C161 Re2 N111 174.2(3) . . ?
C141 Re2 N111 96.3(3) . . ?
C151 Re2 N121 93.6(3) . . ?
C161 Re2 N121 93.6(3) . . ?
C141 Re2 N121 178.1(3) . . ?
N111 Re2 N121 81.8(2) . . ?
C151 Re2 Cl2 177.0(3) . . ?
C161 Re2 Cl2 92.7(3) . . ?
C141 Re2 Cl2 95.5(3) . . ?
N111 Re2 Cl2 83.37(18) . . ?
N121 Re2 Cl2 84.16(18) . . ?
C133 N2 C122 126.3(7) . . ?
C133 N2 C112 116.8(7) . . ?
C122 N2 C112 116.0(7) . . ?
C116 N111 C112 116.3(7) . . ?
C116 N111 Re2 123.9(6) . . ?
C112 N111 Re2 119.8(5) . . ?
C126 N121 C122 118.5(7) . . ?
C126 N121 Re2 120.9(5) . . ?
C122 N121 Re2 120.5(5) . . ?
C134 C135 C136 117.4(8) . . ?
N111 C112 C113 123.0(8) . . ?
N111 C112 N2 116.9(7) . . ?
C113 C112 N2 120.1(8) . . ?
C114 C113 C112 118.8(8) . . ?
C113 C114 C115 119.4(8) . . ?
C116 C115 C114 118.3(9) . . ?
N111 C116 C115 124.3(9) . . ?
N121 C122 C123 121.6(7) . . ?
N121 C122 N2 115.6(7) . . ?
C123 C122 N2 122.7(8) . . ?
C124 C123 C122 119.0(8) . . ?
C125 C124 C123 120.4(7) . . ?
C124 C125 C126 117.8(7) . . ?
N121 C126 C125 122.4(8) . . ?
C135 C134 C133 121.1(8) . . ?
C134 C133 N2 123.4(8) . . ?
C134 C133 C132 117.1(8) . . ?
N2 C133 C132 119.4(7) . . ?
N131 C132 C133 123.0(8) . . ?
C136 N131 C132 116.9(8) . . ?
N131 C136 C135 124.4(8) . . ?
O141 C141 Re2 178.1(8) . . ?
O151 C151 Re2 176.5(8) . . ?
O161 C161 Re2 178.2(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
Re1 C41 1.895(10) . ?
Re1 C61 1.907(9) . ?
Re1 C51 1.911(9) . ?
Re1 N11 2.194(6) . ?
Re1 N21 2.201(6) . ?
Re1 Cl1 2.479(2) . ?
O41 C41 1.164(11) . ?
O51 C51 1.159(10) . ?
O61 C61 1.164(10) . ?
N1 C33 1.405(11) . ?
N1 C22 1.421(10) . ?
N1 C12 1.426(9) . ?
N11 C12 1.344(11) . ?
N11 C16 1.351(9) . ?
N21 C22 1.347(11) . ?
N21 C26 1.357(10) . ?
N31 C32 1.330(10) . ?
N31 C36 1.360(10) . ?
C12 C13 1.363(11) . ?
C13 C14 1.398(10) . ?
C14 C15 1.368(12) . ?
C15 C16 1.371(11) . ?
C22 C23 1.401(11) . ?
C23 C24 1.395(11) . ?
C24 C25 1.364(12) . ?
C25 C26 1.390(12) . ?
C32 C33 1.391(11) . ?
C33 C34 1.386(10) . ?
C34 C35 1.384(12) . ?
C35 C36 1.386(11) . ?
Re2 C151 1.897(9) . ?
Re2 C161 1.910(10) . ?
Re2 C141 1.939(8) . ?
Re2 N111 2.188(7) . ?
Re2 N121 2.200(7) . ?
Re2 Cl2 2.466(2) . ?
O141 C141 1.143(9) . ?
O151 C151 1.149(10) . ?
O161 C161 1.170(11) . ?
N2 C133 1.395(10) . ?
N2 C122 1.411(10) . ?
N2 C112 1.442(10) . ?
N111 C116 1.345(11) . ?
N111 C112 1.352(11) . ?
N121 C126 1.341(10) . ?
N121 C122 1.363(11) . ?
C135 C134 1.373(12) . ?
C135 C136 1.376(12) . ?
C112 C113 1.384(12) . ?
C113 C114 1.376(12) . ?
C114 C115 1.377(12) . ?
C115 C116 1.373(12) . ?
C122 C123 1.397(11) . ?
C123 C124 1.383(11) . ?
C124 C125 1.373(12) . ?
C125 C126 1.423(10) . ?
C134 C133 1.375(12) . ?
C133 C132 1.400(11) . ?
C132 N131 1.352(11) . ?
N131 C136 1.331(12) . ?
