#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:09:59 +0100 (vie 25 de mar de 2016) $
#$Revision: 179742 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003852.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_7003852
loop_
_publ_author_name
'Barea, Elisa'
'Rodríguez-Diéguez, Antonio'
'Navarro, Jorge A. R.'
'D′Alfonso, Giuseppe'
'Sironi, Angelo'
_publ_section_title
;
 [Re2(µ-1,2,4-triazolate)2(µ-OH)(CO)6]−: a novel
 metalloligand for the construction of flexible porous coordination
 networks
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1825
_journal_page_last               1827
_journal_paper_doi               10.1039/b800591e
_journal_year                    2008
_chemical_formula_sum            'C19 H29 N7 O8 Re2'
_chemical_formula_weight         855.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.152(2)
_cell_length_b                   12.204(2)
_cell_length_c                   19.056(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2745.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32200
_diffrn_reflns_theta_full        29.41
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    8.863
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0269
_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)+(0.0430P)²+2.7588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                5885
_reflns_number_total             7155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800591e.txt
_cod_data_source_block
'[Et4N][Re2(mu-1,2,4-triazolate-kN1:kN2)2(mu-OH)(CO)6].CH3OH'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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        2745.5(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003852
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1A O 0.0972(3) 0.3886(4) 0.9120(2) 0.0709(13) Uani 1 1 d . . .
C1A C 0.1472(4) 0.3823(7) 0.8550(3) 0.073(2) Uani 1 1 d . . .
H1A1 H 0.1072 0.4285 0.8166 0.110 Uiso 1 1 calc R . .
H1A2 H 0.1449 0.3079 0.8383 0.110 Uiso 1 1 calc R . .
H1A3 H 0.2245 0.4060 0.8701 0.110 Uiso 1 1 calc R . .
H7 H 0.387(3) 0.903(4) 0.170(2) 0.029(11) Uiso 1 1 d . . .
Re1 Re 0.467690(12) 0.764796(12) 0.091875(7) 0.02255(6) Uani 1 1 d . . .
Re2 Re 0.255281(13) 0.763170(12) 0.199069(8) 0.02531(6) Uani 1 1 d . . .
C1 C 0.5481(3) 0.6687(3) 0.0434(2) 0.0336(8) Uani 1 1 d . . .
O1 O 0.5953(3) 0.6097(3) 0.01260(18) 0.0514(8) Uani 1 1 d . . .
C2 C 0.4402(4) 0.8545(3) 0.0072(2) 0.0333(8) Uani 1 1 d . . .
O2 O 0.4242(3) 0.9046(3) -0.04527(16) 0.0546(9) Uani 1 1 d . . .
C3 C 0.6078(3) 0.8401(3) 0.1298(2) 0.0315(8) Uani 1 1 d . . .
O3 O 0.6930(3) 0.8830(3) 0.15290(19) 0.0519(8) Uani 1 1 d . . .
C4 C 0.1661(4) 0.6679(3) 0.2427(2) 0.0365(9) Uani 1 1 d . . .
O4 O 0.1133(3) 0.6114(3) 0.27051(18) 0.0533(9) Uani 1 1 d . . .
C5 C 0.1226(4) 0.8506(4) 0.1662(2) 0.0422(10) Uani 1 1 d . . .
O5 O 0.0418(3) 0.9020(3) 0.1461(2) 0.0721(12) Uani 1 1 d . . .
C6 C 0.2919(5) 0.8402(4) 0.2880(2) 0.0491(12) Uani 1 1 d . . .
O6 O 0.3143(5) 0.8843(3) 0.34309(19) 0.0905(17) Uani 1 1 d . . .
O7 O 0.3622(2) 0.8526(2) 0.14634(12) 0.0252(5) Uani 1 1 d . . .
N11 N 0.4846(3) 0.6608(2) 0.18631(15) 0.0253(6) Uani 1 1 d . . .
N12 N 0.4059(3) 0.6616(3) 0.22747(15) 0.0266(6) Uani 1 1 d . . .
C13 C 0.4410(3) 0.5869(3) 0.27887(19) 0.0319(8) Uani 1 1 d . . .
H13 H 0.4024 0.5708 0.3143 0.038 Uiso 1 1 calc R . .
N14 N 0.5365(3) 0.5376(3) 0.27441(18) 0.0366(8) Uani 1 1 d . . .
C15 C 0.5595(3) 0.5860(3) 0.2159(2) 0.0319(8) Uani 1 1 d . . .
H15 H 0.6223 0.5683 0.1981 0.038 Uiso 1 1 calc R . .
N21 N 0.3104(2) 0.6765(2) 0.05801(14) 0.0243(6) Uani 1 1 d . . .
N22 N 0.2311(3) 0.6737(2) 0.09827(15) 0.0250(6) Uani 1 1 d . . .
C23 C 0.1495(3) 0.6089(3) 0.0631(2) 0.0306(8) Uani 1 1 d . . .
H23 H 0.0846 0.5931 0.0790 0.037 Uiso 1 1 calc R . .
N24 N 0.1698(3) 0.5680(3) 0.00213(17) 0.0357(8) Uani 1 1 d . . .
C25 C 0.2700(3) 0.6121(3) 0.00194(19) 0.0317(8) Uani 1 1 d . . .
H25 H 0.3080 0.5989 -0.0342 0.038 Uiso 1 1 calc R . .
N30 N 0.1575(3) 0.2291(3) 0.10613(19) 0.0359(8) Uani 1 1 d . . .
C31 C 0.2129(4) 0.1192(4) 0.1008(3) 0.0535(12) Uani 1 1 d . . .
H31A H 0.1611 0.0621 0.1078 0.064 Uiso 1 1 calc R . .
H31B H 0.2801 0.1138 0.1401 0.064 Uiso 1 1 calc R . .
C32 C 0.2466(6) 0.0974(6) 0.0305(4) 0.083(2) Uani 1 1 d . . .
H32A H 0.2809 0.0263 0.0323 0.124 Uiso 1 1 calc R . .
H32B H 0.2997 0.1521 0.0234 0.124 Uiso 1 1 calc R . .
H32C H 0.1805 0.0999 -0.0088 0.124 Uiso 1 1 calc R . .
C33 C 0.2353(5) 0.3213(4) 0.0956(3) 0.0511(12) Uani 1 1 d . . .
H33A H 0.1970 0.3903 0.0987 0.061 Uiso 1 1 calc R . .
H33B H 0.2472 0.3159 0.0472 0.061 Uiso 1 1 calc R . .
C34 C 0.3499(5) 0.3248(6) 0.1485(3) 0.0720(19) Uani 1 1 d . . .
H34A H 0.3925 0.3859 0.1373 0.108 Uiso 1 1 calc R . .
H34B H 0.3901 0.2581 0.1451 0.108 Uiso 1 1 calc R . .
H34C H 0.3398 0.3327 0.1967 0.108 Uiso 1 1 calc R . .
C35 C 0.1336(5) 0.2346(4) 0.1796(3) 0.0549(13) Uani 1 1 d . . .
H35A H 0.2047 0.2266 0.2155 0.066 Uiso 1 1 calc R . .
H35B H 0.0861 0.1728 0.1850 0.066 Uiso 1 1 calc R . .
C36 C 0.0767(6) 0.3380(6) 0.1957(3) 0.087(2) Uani 1 1 d . . .
H36A H 0.0645 0.3341 0.2436 0.130 Uiso 1 1 calc R . .
H36B H 0.0052 0.3461 0.1615 0.130 Uiso 1 1 calc R . .
H36C H 0.1240 0.3998 0.1923 0.130 Uiso 1 1 calc R . .
C37 C 0.0497(5) 0.2411(4) 0.0475(3) 0.0485(12) Uani 1 1 d . . .
H37A H 0.0688 0.2365 0.0010 0.058 Uiso 1 1 calc R . .
H37B H 0.0189 0.3136 0.0513 0.058 Uiso 1 1 calc R . .
C38 C -0.0419(4) 0.1569(5) 0.0494(3) 0.0601(14) Uani 1 1 d . . .
H38A H -0.1067 0.1708 0.0105 0.090 Uiso 1 1 calc R . .
H38B H -0.0634 0.1619 0.0946 0.090 Uiso 1 1 calc R . .
H38C H -0.0133 0.0847 0.0442 0.090 Uiso 1 1 calc R . .
H1A H 0.1028 0.4483 0.9225 0.12(3) Uiso 1 1 calc R . .
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'
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
C1 Re1 C2 87.13(17) . . ?
C1 Re1 C3 88.08(17) . . ?
C2 Re1 C3 90.31(17) . . ?
C1 Re1 O7 171.73(14) . . ?
C2 Re1 O7 96.82(14) . . ?
C3 Re1 O7 99.13(13) . . ?
C1 Re1 N21 93.86(15) . . ?
C2 Re1 N21 93.94(15) . . ?
C3 Re1 N21 175.40(13) . . ?
O7 Re1 N21 78.65(10) . . ?
C1 Re1 N11 94.80(15) . . ?
C2 Re1 N11 175.49(15) . . ?
C3 Re1 N11 93.82(14) . . ?
O7 Re1 N11 80.76(11) . . ?
N21 Re1 N11 81.87(11) . . ?
C6 Re2 C4 87.12(19) . . ?
C6 Re2 C5 91.0(2) . . ?
C4 Re2 C5 87.78(18) . . ?
C6 Re2 O7 97.35(15) . . ?
C4 Re2 O7 173.42(14) . . ?
C5 Re2 O7 96.94(14) . . ?
C6 Re2 N22 174.38(18) . . ?
C4 Re2 N22 96.17(15) . . ?
C5 Re2 N22 93.66(17) . . ?
O7 Re2 N22 79.00(10) . . ?
C6 Re2 N12 93.14(19) . . ?
C4 Re2 N12 94.32(15) . . ?
C5 Re2 N12 175.44(15) . . ?
O7 Re2 N12 80.65(10) . . ?
N22 Re2 N12 82.10(11) . . ?
O1 C1 Re1 178.6(4) . . ?
O2 C2 Re1 177.2(4) . . ?
O3 C3 Re1 178.4(4) . . ?
O4 C4 Re2 178.5(4) . . ?
O5 C5 Re2 179.1(5) . . ?
O6 C6 Re2 178.1(4) . . ?
Re1 O7 Re2 118.69(13) . . ?
C15 N11 N12 105.4(3) . . ?
C15 N11 Re1 132.8(3) . . ?
N12 N11 Re1 121.8(2) . . ?
C13 N12 N11 105.7(3) . . ?
C13 N12 Re2 132.7(3) . . ?
N11 N12 Re2 121.5(2) . . ?
N14 C13 N12 113.3(3) . . ?
C13 N14 C15 102.2(3) . . ?
N11 C15 N14 113.5(3) . . ?
C25 N21 N22 105.2(3) . . ?
C25 N21 Re1 132.2(3) . . ?
N22 N21 Re1 122.5(2) . . ?
C23 N22 N21 105.9(3) . . ?
C23 N22 Re2 132.8(2) . . ?
N21 N22 Re2 121.3(2) . . ?
N22 C23 N24 113.1(3) . . ?
C25 N24 C23 102.1(3) . . ?
N21 C25 N24 113.7(3) . . ?
C35 N30 C33 110.9(4) . . ?
C35 N30 C37 111.1(4) . . ?
C33 N30 C37 106.8(3) . . ?
C35 N30 C31 106.8(3) . . ?
C33 N30 C31 110.4(4) . . ?
C37 N30 C31 110.9(4) . . ?
N30 C31 C32 115.6(4) . . ?
N30 C33 C34 115.9(4) . . ?
N30 C35 C36 115.4(4) . . ?
N30 C37 C38 115.3(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
O1A C1A 1.367(5) . ?
Re1 C1 1.900(4) . ?
Re1 C2 1.913(4) . ?
Re1 C3 1.919(4) . ?
Re1 O7 2.122(2) . ?
Re1 N21 2.156(3) . ?
Re1 N11 2.172(3) . ?
Re2 C6 1.897(4) . ?
Re2 C4 1.909(4) . ?
Re2 C5 1.911(4) . ?
Re2 O7 2.123(2) . ?
Re2 N22 2.168(3) . ?
Re2 N12 2.170(3) . ?
C1 O1 1.162(5) . ?
C2 O2 1.148(4) . ?
C3 O3 1.151(5) . ?
C4 O4 1.153(5) . ?
C5 O5 1.152(5) . ?
C6 O6 1.153(5) . ?
N11 C15 1.318(5) . ?
N11 N12 1.374(4) . ?
N12 C13 1.332(4) . ?
C13 N14 1.328(5) . ?
N14 C15 1.349(5) . ?
N21 C25 1.323(4) . ?
N21 N22 1.367(4) . ?
N22 C23 1.321(5) . ?
C23 N24 1.340(5) . ?
N24 C25 1.331(5) . ?
N30 C35 1.498(6) . ?
N30 C33 1.513(6) . ?
N30 C37 1.513(6) . ?
N30 C31 1.514(6) . ?
C31 C32 1.515(7) . ?
C33 C34 1.514(7) . ?
C35 C36 1.506(8) . ?
C37 C38 1.522(7) . ?
