#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:02:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180056 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/02/7050237.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_7050237
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                107.544(15)
_cell_angle_beta                 111.036(13)
_cell_angle_gamma                102.713(17)
_cell_formula_units_Z            4
_cell_length_a                   10.975(2)
_cell_length_b                   13.661(2)
_cell_length_c                   14.578(3)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      1
_cell_measurement_theta_min      0.783146
_cell_volume                     1808.0(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20904
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.895
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0205P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                6727
_reflns_number_total             8268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312647a.txt
_cod_data_source_block           angrys
_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        1808.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050237
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 0.22467(2) 1.148937(15) -0.176392(16) 0.01395(6) Uani 1 1 d . . .
Cl1 Cl 0.41674(13) 1.13834(10) -0.22480(10) 0.0185(3) Uani 1 1 d . . .
O41 O 0.1623(4) 1.3107(3) -0.2772(3) 0.0298(9) Uani 1 1 d . . .
O51 O -0.0080(4) 1.1564(3) -0.1087(3) 0.0250(8) Uani 1 1 d . . .
O61 O 0.0046(4) 0.9646(3) -0.3989(3) 0.0300(9) Uani 1 1 d . . .
N1 N 0.3117(4) 1.1684(3) 0.0626(3) 0.0160(9) Uani 1 1 d . . .
N11 N 0.3962(4) 1.2720(3) -0.0191(3) 0.0145(9) Uani 1 1 d . . .
N21 N 0.2823(4) 1.0384(3) -0.0991(3) 0.0137(8) Uani 1 1 d . . .
N31 N 0.2344(4) 1.2888(3) 0.1536(3) 0.0213(10) Uani 1 1 d . . .
C12 C 0.4096(5) 1.2622(4) 0.0721(4) 0.0141(10) Uani 1 1 d . . .
C13 C 0.5176(5) 1.3381(4) 0.1730(4) 0.0190(11) Uani 1 1 d . . .
H13A H 0.5254 1.3280 0.2350 0.023 Uiso 1 1 calc R . .
C14 C 0.6128(5) 1.4284(4) 0.1803(4) 0.0188(11) Uani 1 1 d . . .
H14A H 0.6850 1.4811 0.2470 0.023 Uiso 1 1 calc R . .
C15 C 0.5981(5) 1.4387(4) 0.0851(4) 0.0213(11) Uani 1 1 d . . .
H15A H 0.6596 1.4996 0.0877 0.026 Uiso 1 1 calc R . .
C16 C 0.4936(5) 1.3597(4) -0.0116(4) 0.0174(11) Uani 1 1 d . . .
H16A H 0.4882 1.3655 -0.0748 0.021 Uiso 1 1 calc R . .
C22 C 0.3076(5) 1.0630(4) 0.0048(4) 0.0145(10) Uani 1 1 d . . .
C23 C 0.3391(5) 0.9934(4) 0.0543(4) 0.0203(11) Uani 1 1 d . . .
H23A H 0.3598 1.0135 0.1266 0.024 Uiso 1 1 calc R . .
C24 C 0.3394(5) 0.8943(4) -0.0053(4) 0.0194(11) Uani 1 1 d . . .
H24A H 0.3568 0.8451 0.0253 0.023 Uiso 1 1 calc R . .
C25 C 0.3131(5) 0.8683(4) -0.1124(4) 0.0177(11) Uani 1 1 d . . .
H25A H 0.3127 0.8015 -0.1542 0.021 Uiso 1 1 calc R . .
C26 C 0.2879(5) 0.9427(4) -0.1552(4) 0.0157(10) Uani 1 1 d . . .
H26A H 0.2743 0.9263 -0.2257 0.019 Uiso 1 1 calc R . .
C32 C 0.2295(5) 1.1858(4) 0.1174(4) 0.0156(10) Uani 1 1 d . . .
C33 C 0.1463(5) 1.1013(4) 0.1290(4) 0.0214(11) Uani 1 1 d . . .
H33A H 0.1446 1.0297 0.1030 0.026 Uiso 1 1 calc R . .
C34 C 0.0676(5) 1.1285(4) 0.1801(4) 0.0261(13) Uani 1 1 d . . .
H34A H 0.0120 1.0743 0.1897 0.031 Uiso 1 1 calc R . .
C35 C 0.0694(5) 1.2359(4) 0.2181(4) 0.0261(12) Uani 1 1 d . . .
H35A H 0.0150 1.2548 0.2517 0.031 Uiso 1 1 calc R . .
C36 C 0.1554(6) 1.3114(5) 0.2031(4) 0.0261(12) Uani 1 1 d . . .
H36A H 0.1595 1.3838 0.2290 0.031 Uiso 1 1 calc R . .
C41 C 0.1856(5) 1.2505(4) -0.2395(4) 0.0181(11) Uani 1 1 d . . .
C51 C 0.0816(5) 1.1543(4) -0.1332(4) 0.0189(11) Uani 1 1 d . . .
C61 C 0.0861(5) 1.0338(4) -0.3150(4) 0.0178(11) Uani 1 1 d . . .
Re2 Re 0.76179(2) 0.310116(15) 0.508123(15) 0.01340(6) Uani 1 1 d . . .
Cl2 Cl 0.57417(12) 0.17539(9) 0.32619(10) 0.0176(3) Uani 1 1 d . . .
O141 O 0.8162(4) 0.4971(3) 0.4360(3) 0.0258(9) Uani 1 1 d . . .
O151 O 0.9886(4) 0.2610(3) 0.4479(3) 0.0263(9) Uani 1 1 d . . .
O161 O 0.9882(4) 0.4792(3) 0.7336(3) 0.0303(9) Uani 1 1 d . . .
N2 N 0.6649(4) 0.2779(3) 0.6818(3) 0.0165(9) Uani 1 1 d . . .
N111 N 0.7190(4) 0.1720(3) 0.5541(3) 0.0142(8) Uani 1 1 d . . .
N121 N 0.5826(4) 0.3274(3) 0.5363(3) 0.0151(9) Uani 1 1 d . . .
N131 N 0.7168(5) 0.4393(4) 0.8262(4) 0.0257(10) Uani 1 1 d . . .
C112 C 0.6796(5) 0.1775(4) 0.6324(4) 0.0150(10) Uani 1 1 d . . .
C113 C 0.6481(5) 0.0891(4) 0.6596(4) 0.0215(11) Uani 1 1 d . . .
H11A H 0.6182 0.0946 0.7125 0.026 Uiso 1 1 calc R . .
C114 C 0.6620(5) -0.0066(4) 0.6066(4) 0.0203(11) Uani 1 1 d . . .
H11B H 0.6438 -0.0662 0.6245 0.024 Uiso 1 1 calc R . .
C115 C 0.7034(5) -0.0132(4) 0.5267(4) 0.0189(11) Uani 1 1 d . . .
H11C H 0.7147 -0.0768 0.4909 0.023 Uiso 1 1 calc R . .
C116 C 0.7276(5) 0.0758(4) 0.5004(4) 0.0170(10) Uani 1 1 d . . .
H11D H 0.7506 0.0695 0.4439 0.020 Uiso 1 1 calc R . .
C122 C 0.5626(5) 0.3069(4) 0.6154(4) 0.0155(10) Uani 1 1 d . . .
C123 C 0.4457(5) 0.3098(4) 0.6314(4) 0.0168(10) Uani 1 1 d . . .
H12A H 0.4350 0.2943 0.6865 0.020 Uiso 1 1 calc R . .
C124 C 0.3465(5) 0.3358(4) 0.5644(4) 0.0188(11) Uani 1 1 d . . .
H12B H 0.2674 0.3385 0.5735 0.023 Uiso 1 1 calc R . .
C125 C 0.3663(5) 0.3581(4) 0.4827(4) 0.0201(11) Uani 1 1 d . . .
H12C H 0.3013 0.3771 0.4370 0.024 Uiso 1 1 calc R . .
C126 C 0.4824(5) 0.3519(4) 0.4705(4) 0.0167(10) Uani 1 1 d . . .
H12D H 0.4933 0.3651 0.4144 0.020 Uiso 1 1 calc R . .
C132 C 0.7277(5) 0.3397(4) 0.7951(4) 0.0159(10) Uani 1 1 d . . .
C133 C 0.8008(5) 0.3029(4) 0.8668(4) 0.0208(11) Uani 1 1 d . . .
H13C H 0.8093 0.2346 0.8427 0.025 Uiso 1 1 calc R . .
C134 C 0.8613(5) 0.3704(5) 0.9760(5) 0.0320(14) Uani 1 1 d . . .
H13D H 0.9098 0.3468 1.0264 0.038 Uiso 1 1 calc R . .
C135 C 0.8507(6) 0.4710(5) 1.0105(5) 0.0328(14) Uani 1 1 d . . .
H13E H 0.8912 0.5167 1.0839 0.039 Uiso 1 1 calc R . .
C136 C 0.7786(5) 0.5030(5) 0.9340(5) 0.0284(13) Uani 1 1 d . . .
H13F H 0.7716 0.5720 0.9571 0.034 Uiso 1 1 calc R . .
C141 C 0.7916(5) 0.4261(4) 0.4619(4) 0.0165(10) Uani 1 1 d . . .
C151 C 0.9049(5) 0.2794(4) 0.4725(4) 0.0178(11) Uani 1 1 d . . .
C161 C 0.9015(5) 0.4131(4) 0.6498(4) 0.0198(11) 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
C51 Re1 C61 89.5(2) . . ?
C51 Re1 C41 89.7(2) . . ?
C61 Re1 C41 86.3(2) . . ?
C51 Re1 N11 94.70(18) . . ?
C61 Re1 N11 174.61(18) . . ?
C41 Re1 N11 97.07(17) . . ?
C51 Re1 N21 92.36(17) . . ?
C61 Re1 N21 96.27(18) . . ?
C41 Re1 N21 176.74(17) . . ?
N11 Re1 N21 80.26(14) . . ?
C51 Re1 Cl1 176.81(15) . . ?
C61 Re1 Cl1 91.80(15) . . ?
C41 Re1 Cl1 93.25(15) . . ?
N11 Re1 Cl1 83.79(11) . . ?
N21 Re1 Cl1 84.62(10) . . ?
C12 N1 C22 118.2(4) . . ?
C12 N1 C32 118.0(4) . . ?
C22 N1 C32 123.7(4) . . ?
C12 N11 C16 118.1(4) . . ?
C12 N11 Re1 120.8(3) . . ?
C16 N11 Re1 121.1(3) . . ?
C26 N21 C22 118.1(4) . . ?
C26 N21 Re1 120.9(3) . . ?
C22 N21 Re1 121.0(3) . . ?
C32 N31 C36 117.8(4) . . ?
N11 C12 C13 122.4(4) . . ?
N11 C12 N1 117.4(4) . . ?
C13 C12 N1 120.2(4) . . ?
C14 C13 C12 119.2(4) . . ?
C13 C14 C15 118.2(5) . . ?
C16 C15 C14 119.9(4) . . ?
C15 C16 N11 122.1(4) . . ?
N21 C22 C23 122.2(4) . . ?
N21 C22 N1 115.7(4) . . ?
C23 C22 N1 121.8(4) . . ?
C24 C23 C22 118.8(5) . . ?
C23 C24 C25 119.2(5) . . ?
C26 C25 C24 119.1(5) . . ?
N21 C26 C25 122.5(5) . . ?
N31 C32 C33 122.8(5) . . ?
N31 C32 N1 113.9(4) . . ?
C33 C32 N1 123.2(4) . . ?
C34 C33 C32 117.3(5) . . ?
C33 C34 C35 121.2(5) . . ?
C36 C35 C34 116.3(5) . . ?
N31 C36 C35 124.6(5) . . ?
O41 C41 Re1 179.8(5) . . ?
O51 C51 Re1 178.7(5) . . ?
O61 C61 Re1 178.8(5) . . ?
C161 Re2 C141 87.9(2) . . ?
C161 Re2 C151 89.9(2) . . ?
C141 Re2 C151 85.5(2) . . ?
C161 Re2 N121 95.42(18) . . ?
C141 Re2 N121 97.53(18) . . ?
C151 Re2 N121 173.90(17) . . ?
C161 Re2 N111 94.64(18) . . ?
C141 Re2 N111 177.39(18) . . ?
C151 Re2 N111 94.92(17) . . ?
N121 Re2 N111 81.79(14) . . ?
C161 Re2 Cl2 178.07(15) . . ?
C141 Re2 Cl2 92.99(15) . . ?
C151 Re2 Cl2 91.83(15) . . ?
N121 Re2 Cl2 82.77(11) . . ?
N111 Re2 Cl2 84.43(11) . . ?
C132 N2 C122 117.8(4) . . ?
C132 N2 C112 123.6(4) . . ?
C122 N2 C112 117.6(4) . . ?
C112 N111 C116 117.8(4) . . ?
C112 N111 Re2 122.4(3) . . ?
C116 N111 Re2 119.8(3) . . ?
C122 N121 C126 117.0(4) . . ?
C122 N121 Re2 121.2(3) . . ?
C126 N121 Re2 121.6(3) . . ?
C132 N131 C136 117.1(5) . . ?
N111 C112 C113 122.7(4) . . ?
N111 C112 N2 115.3(4) . . ?
C113 C112 N2 121.9(4) . . ?
C114 C113 C112 118.7(5) . . ?
C113 C114 C115 119.3(5) . . ?
C114 C115 C116 119.3(5) . . ?
N111 C116 C115 122.2(4) . . ?
N121 C122 C123 123.0(4) . . ?
N121 C122 N2 116.9(4) . . ?
C123 C122 N2 120.0(4) . . ?
C124 C123 C122 118.9(4) . . ?
C123 C124 C125 118.7(5) . . ?
C126 C125 C124 119.2(5) . . ?
N121 C126 C125 123.1(4) . . ?
N131 C132 C133 123.0(5) . . ?
N131 C132 N2 114.8(4) . . ?
C133 C132 N2 122.1(5) . . ?
C132 C133 C134 117.9(5) . . ?
C135 C134 C133 120.7(5) . . ?
C134 C135 C136 118.0(6) . . ?
N131 C136 C135 123.3(6) . . ?
O141 C141 Re2 176.8(4) . . ?
O151 C151 Re2 177.8(4) . . ?
O161 C161 Re2 176.5(4) . . ?
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 C51 1.897(5) . ?
Re1 C61 1.922(5) . ?
Re1 C41 1.925(5) . ?
Re1 N11 2.194(4) . ?
Re1 N21 2.210(4) . ?
Re1 Cl1 2.4706(13) . ?
O41 C41 1.143(6) . ?
O51 C51 1.163(6) . ?
O61 C61 1.155(6) . ?
N1 C12 1.413(5) . ?
N1 C22 1.413(6) . ?
N1 C32 1.416(6) . ?
N11 C12 1.334(6) . ?
N11 C16 1.365(5) . ?
N21 C26 1.346(6) . ?
N21 C22 1.354(6) . ?
N31 C32 1.327(6) . ?
N31 C36 1.342(6) . ?
C12 C13 1.390(7) . ?
C13 C14 1.379(6) . ?
C14 C15 1.392(7) . ?
C15 C16 1.359(7) . ?
C22 C23 1.388(6) . ?
C23 C24 1.371(7) . ?
C24 C25 1.394(7) . ?
C25 C26 1.371(6) . ?
C32 C33 1.398(6) . ?
C33 C34 1.369(7) . ?
C34 C35 1.396(8) . ?
C35 C36 1.363(7) . ?
Re2 C161 1.904(5) . ?
Re2 C141 1.909(5) . ?
Re2 C151 1.912(5) . ?
Re2 N121 2.195(4) . ?
Re2 N111 2.198(4) . ?
Re2 Cl2 2.4759(15) . ?
O141 C141 1.155(5) . ?
O151 C151 1.149(6) . ?
O161 C161 1.155(6) . ?
N2 C132 1.414(6) . ?
N2 C122 1.415(6) . ?
N2 C112 1.418(6) . ?
N111 C112 1.346(6) . ?
N111 C116 1.355(6) . ?
N121 C122 1.344(6) . ?
N121 C126 1.357(6) . ?
N131 C132 1.346(6) . ?
N131 C136 1.355(7) . ?
C112 C113 1.392(6) . ?
C113 C114 1.376(7) . ?
C114 C115 1.381(7) . ?
C115 C116 1.381(6) . ?
C122 C123 1.390(7) . ?
C123 C124 1.372(7) . ?
C124 C125 1.392(7) . ?
C125 C126 1.366(7) . ?
C132 C133 1.372(7) . ?
C133 C134 1.383(7) . ?
C134 C135 1.361(8) . ?
C135 C136 1.369(8) . ?
