#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:13:15 +0100 (vie 25 de mar de 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004036.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_7004036
loop_
_publ_author_name
'Herrick, Richard S.'
'Ziegler, Christopher J.'
'Jameson, Donald L.'
'Aquina, Christopher'
'Çetin, Anıl'
'Franklin, Brenton R.'
'Condon, Laura R.'
'Barone, Natalie'
'Lopez, Joseph'
_publ_section_title
;
 Rhenium(i) compounds bound by tripodal ligands of pyridine and
 N-methylimidazole
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3605
_journal_page_last               3609
_journal_paper_doi               10.1039/b802170h
_journal_year                    2008
_chemical_formula_sum            'C24 H16 Br N3 O8 Re2'
_chemical_formula_weight         926.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.409(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1792(12)
_cell_length_b                   28.423(4)
_cell_length_c                   10.8379(14)
_cell_measurement_reflns_used    6055
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.33
_cell_volume                     2825.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1366
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23830
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    10.025
_exptl_absorpt_correction_T_max  0.3689
_exptl_absorpt_correction_T_min  0.2196
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.486
_refine_diff_density_min         -5.602
_refine_diff_density_rms         0.316
_refine_ls_extinction_coef       0.0007(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      11.335
_refine_ls_R_factor_all          0.0594
_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)+(0.0505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                5062
_reflns_number_total             6169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802170h.txt
_cod_data_source_block           3
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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        2825.1(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7004036
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Br1 Br 1.1118(13) 0.2119(4) 0.1530(10) 0.020(3) Uani 0.91(4) 1 d P A 1
Br2 Br 0.905(16) 0.094(5) -0.179(12) 0.04(5) Uiso 0.09(4) 1 d PD A 2
C1 C 1.118(12) 0.020(4) 0.376(9) 0.03(2) Uani 1 1 d . . .
C2 C 1.130(10) 0.023(3) 0.132(8) 0.015(19) Uani 1 1 d U . .
C3 C 1.241(12) 0.094(4) 0.275(9) 0.02(2) Uani 1 1 d . . .
C4 C 1.221(12) 0.127(4) -0.029(9) 0.02(2) Uani 1 1 d . A .
C5 C 0.966(9) 0.110(3) -0.147(6) 0.02(2) Uani 0.91(4) 1 d PDU A 1
C6 C 1.088(10) 0.195(4) -0.145(9) 0.02(2) Uani 1 1 d . A .
C7 C 0.740(11) 0.210(4) -0.071(10) 0.02(2) Uani 1 1 d . . .
H7 H 0.7934 0.2239 -0.1348 0.029 Uiso 1 1 calc R . .
C8 C 0.597(12) 0.225(4) -0.055(10) 0.03(2) Uani 1 1 d . . .
H8 H 0.5539 0.2485 -0.1073 0.031 Uiso 1 1 calc R . .
C9 C 0.521(11) 0.205(4) 0.037(10) 0.02(2) Uani 1 1 d . . .
H9 H 0.4232 0.2143 0.0501 0.029 Uiso 1 1 calc R . .
C10 C 0.589(11) 0.171(3) 0.112(9) 0.02(2) Uani 1 1 d . . .
H10 H 0.5378 0.1557 0.1754 0.025 Uiso 1 1 calc R . .
C11 C 0.730(10) 0.158(3) 0.092(9) 0.02(2) Uani 1 1 d . . .
C12 C 0.815(10) 0.121(3) 0.171(9) 0.02(2) Uani 1 1 d . . .
C13 C 0.839(10) 0.139(3) 0.306(8) 0.012(18) Uani 1 1 d U . .
C14 C 0.767(11) 0.176(3) 0.361(9) 0.02(2) Uani 1 1 d . . .
H14 H 0.6938 0.1933 0.3162 0.025 Uiso 1 1 calc R . .
C15 C 0.804(12) 0.187(3) 0.483(9) 0.02(2) Uani 1 1 d . . .
H15 H 0.7553 0.2112 0.5238 0.027 Uiso 1 1 calc R . .
C16 C 0.912(12) 0.162(4) 0.545(10) 0.02(2) Uani 1 1 d U . .
H16 H 0.9409 0.1695 0.6277 0.029 Uiso 1 1 calc R . .
C17 C 0.978(10) 0.125(3) 0.486(9) 0.02(2) Uani 1 1 d . . .
H17 H 1.0491 0.1068 0.5308 0.023 Uiso 1 1 calc R . .
C18 C 0.738(10) 0.073(3) 0.178(8) 0.013(19) Uani 1 1 d U . .
C19 C 0.596(10) 0.061(3) 0.139(9) 0.02(2) Uani 1 1 d . . .
H19 H 0.5334 0.0841 0.1014 0.021 Uiso 1 1 calc R . .
C20 C 0.548(12) 0.016(4) 0.155(9) 0.02(2) Uani 1 1 d . . .
H20 H 0.4513 0.0078 0.1295 0.027 Uiso 1 1 calc R . .
C21 C 0.642(11) -0.017(3) 0.208(9) 0.02(2) Uani 1 1 d . . .
H21 H 0.6096 -0.0481 0.2224 0.025 Uiso 1 1 calc R . .
C22 C 0.782(11) -0.004(3) 0.240(9) 0.02(2) Uani 1 1 d . . .
H22 H 0.8467 -0.0273 0.2742 0.024 Uiso 1 1 calc R . .
C27 C 1.1035 0.2003 0.1028 0.039 Uiso 0.09 1 d PD A 2
N1 N 0.806(8) 0.177(3) 0.003(7) 0.017(17) Uani 1 1 d . A .
N2 N 0.946(9) 0.114(3) 0.367(7) 0.018(17) Uani 1 1 d . . .
N3 N 0.832(8) 0.040(3) 0.224(7) 0.014(16) Uani 1 1 d . . .
O1 O 0.953(6) 0.112(2) 0.126(5) 0.012(13) Uani 1 1 d U A .
O2 O 1.156(9) -0.007(3) 0.451(7) 0.04(2) Uani 1 1 d . . .
O3 O 1.176(8) -0.001(3) 0.055(7) 0.029(18) Uani 1 1 d . . .
O4 O 1.355(8) 0.113(3) 0.292(7) 0.031(18) Uani 1 1 d . . .
O5 O 1.334(7) 0.109(3) -0.032(7) 0.026(17) Uani 1 1 d . . .
O6 O 0.935(9) 0.084(2) -0.228(5) 0.026(19) Uani 0.91(4) 1 d PD A 1
O7 O 1.120(9) 0.222(3) -0.221(7) 0.031(18) Uani 1 1 d . . .
O11 O 1.14(10) 0.21(3) 0.21(6) 0.04(5) Uiso 0.09(4) 1 d PD A 2
Re1 Re 1.0549(4) 0.06405(13) 0.2524(3) 0.0147(13) Uani 1 1 d . . .
Re2 Re 1.0301(4) 0.15321(13) -0.0219(3) 0.0146(13) Uani 1 1 d 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'
Br Br -0.2901 2.4595 '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
O2 C1 Re1 180(10) . . ?
O3 C2 Re1 178(8) . . ?
O4 C3 Re1 178(9) . . ?
O5 C4 Re2 177(9) . . ?
O6 C5 Re2 175(7) . . ?
O7 C6 Re2 178(9) . . ?
N1 C7 C8 123(10) . . ?
N1 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 118(9) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 119(10) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 119(9) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
N1 C11 C10 123(9) . . ?
N1 C11 C12 114(8) . . ?
C10 C11 C12 123(9) . . ?
O1 C12 C18 106(7) . . ?
O1 C12 C11 112(8) . . ?
C18 C12 C11 114(8) . . ?
O1 C12 C13 107(7) . . ?
C18 C12 C13 107(7) . . ?
C11 C12 C13 110(8) . . ?
N2 C13 C14 122(9) . . ?
N2 C13 C12 111(8) . . ?
C14 C13 C12 127(8) . . ?
C13 C14 C15 118(10) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 120(10) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119(9) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N2 C17 C16 122(9) . . ?
N2 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
N3 C18 C19 121(8) . . ?
N3 C18 C12 110(8) . . ?
C19 C18 C12 129(8) . . ?
C20 C19 C18 120(9) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 119(10) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 119(9) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 N3 122(9) . . ?
C21 C22 H22 119.0 . . ?
N3 C22 H22 119.0 . . ?
O11 C27 Re2 149(10) . . ?
C11 N1 C7 118(8) . . ?
C11 N1 Re2 119(6) . . ?
C7 N1 Re2 123(6) . . ?
C17 N2 C13 118(8) . . ?
C17 N2 Re1 128(7) . . ?
C13 N2 Re1 114(6) . . ?
C18 N3 C22 119(8) . . ?
C18 N3 Re1 115(6) . . ?
C22 N3 Re1 126(6) . . ?
C12 O1 Re1 106(5) . . ?
C12 O1 Re2 119(5) . . ?
Re1 O1 Re2 133(3) . . ?
C2 Re1 C1 88(4) . . ?
C2 Re1 C3 91(4) . . ?
C1 Re1 C3 88(4) . . ?
C2 Re1 O1 96(3) . . ?
C1 Re1 O1 171(4) . . ?
C3 Re1 O1 100(3) . . ?
C2 Re1 N2 171(3) . . ?
C1 Re1 N2 100(4) . . ?
C3 Re1 N2 94(4) . . ?
O1 Re1 N2 75(3) . . ?
C2 Re1 N3 95(3) . . ?
C1 Re1 N3 99(4) . . ?
C3 Re1 N3 172(4) . . ?
O1 Re1 N3 74(3) . . ?
N2 Re1 N3 80(3) . . ?
C6 Re2 C5 90(4) . . ?
C6 Re2 C4 86(4) . . ?
C5 Re2 C4 88(4) . . ?
C6 Re2 C27 88(3) . . ?
C5 Re2 C27 177(3) . . ?
C4 Re2 C27 90(3) . . ?
C6 Re2 O1 174(3) . . ?
C5 Re2 O1 94(3) . . ?
C4 Re2 O1 98(3) . . ?
C27 Re2 O1 88.5(16) . . ?
C6 Re2 N1 101(4) . . ?
C5 Re2 N1 91(3) . . ?
C4 Re2 N1 173(4) . . ?
C27 Re2 N1 90(2) . . ?
O1 Re2 N1 75(3) . . ?
C6 Re2 Br1 92(3) . . ?
C5 Re2 Br1 178(3) . . ?
C4 Re2 Br1 93(3) . . ?
C27 Re2 Br1 4.5(2) . . ?
O1 Re2 Br1 84.3(16) . . ?
N1 Re2 Br1 87(2) . . ?
C6 Re2 Br2 94(5) . . ?
C5 Re2 Br2 8(4) . . ?
C4 Re2 Br2 96(5) . . ?
C27 Re2 Br2 174(4) . . ?
O1 Re2 Br2 89(4) . . ?
N1 Re2 Br2 84(4) . . ?
Br1 Re2 Br2 170(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
Br1 Re2 2.612(12) . ?
Br2 Re2 2.621(12) . ?
C1 O2 1.16(12) . ?
C1 Re1 1.91(10) . ?
C2 O3 1.18(11) . ?
C2 Re1 1.90(9) . ?
C3 O4 1.18(12) . ?
C3 Re1 1.91(11) . ?
C4 O5 1.15(12) . ?
C4 Re2 1.91(11) . ?
C5 O6 1.172(9) . ?
C5 Re2 1.9100(12) . ?
C6 O7 1.17(12) . ?
C6 Re2 1.88(10) . ?
C7 N1 1.36(12) . ?
C7 C8 1.40(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.37(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.40(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.37(14) . ?
C10 H10 0.9500 . ?
C11 N1 1.33(12) . ?
C11 C12 1.54(13) . ?
C12 O1 1.40(11) . ?
C12 C18 1.54(12) . ?
C12 C13 1.56(12) . ?
C13 N2 1.37(11) . ?
C13 C14 1.38(13) . ?
C14 C15 1.39(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.37(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.38(14) . ?
C16 H16 0.9500 . ?
C17 N2 1.35(11) . ?
C17 H17 0.9500 . ?
C18 N3 1.35(11) . ?
C18 C19 1.40(13) . ?
C19 C20 1.36(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.39(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.36(14) . ?
C21 H21 0.9500 . ?
C22 N3 1.36(12) . ?
C22 H22 0.9500 . ?
C27 O11 1.2(4) . ?
C27 Re2 2.000(4) . ?
N1 Re2 2.19(8) . ?
N2 Re1 2.16(8) . ?
N3 Re1 2.17(7) . ?
O1 Re1 2.12(6) . ?
O1 Re2 2.13(6) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.000 311.7 67.7
2 0.500 0.000 0.500 311.7 67.3
