#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:24:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179139 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/00/4310065.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_4310065
loop_
_publ_author_name
'Peter H. Dinolfo'
'Kurt D. Benkstein'
'Charlotte L. Stern'
'Joseph T. Hupp'
_publ_section_title
;
C- and Z-Shaped Coordination Compounds. Synthesis, Structure, and
Spectroelectrochemistry of cis-
and trans-[Re(CO)3(L)]2-2,2'-bisbenzimidizolate with L = 4-Phenylpyridine,
2,4'-Bipyridine, or Pyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8707
_journal_page_last               8714
_journal_paper_doi               10.1021/ic050894u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C30 H18 N6 O6 Re2'
_chemical_formula_weight         930.90
_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                 91.161(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0787(18)
_cell_length_b                   16.653(3)
_cell_length_c                   9.4591(19)
_cell_measurement_temperature    153(2)
_cell_volume                     1429.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12926
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    8.514
_exptl_absorpt_correction_T_max  0.4423
_exptl_absorpt_correction_T_min  0.0973
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.00124(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0217
_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)+(0.0283P)²+1.9847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                3254
_reflns_number_total             3439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050894usi20050602_034818_4.cif
_cod_data_source_block           3trans
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310065
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
Re1 Re 0.560317(11) 0.164845(6) 0.935686(11) 0.02011(6) Uani 1 1 d . . .
N1 N 0.3841(3) 0.08717(14) 1.0176(3) 0.0225(5) Uani 1 1 d . . .
N2 N 0.3391(3) -0.04328(14) 1.0782(3) 0.0227(5) Uani 1 1 d . . .
N3 N 0.4638(3) 0.13291(14) 0.7252(3) 0.0253(5) Uani 1 1 d . . .
O1 O 0.8342(3) 0.24401(15) 0.8117(3) 0.0364(5) Uani 1 1 d . . .
O2 O 0.3960(3) 0.32428(13) 0.9756(3) 0.0319(5) Uani 1 1 d . . .
O3 O 0.6754(3) 0.20290(16) 1.2350(2) 0.0373(5) Uani 1 1 d . . .
C1 C 0.7293(3) 0.21630(17) 0.8584(3) 0.0261(6) Uani 1 1 d . . .
C2 C 0.4565(3) 0.26388(18) 0.9549(3) 0.0249(5) Uani 1 1 d . . .
C3 C 0.6345(3) 0.18722(19) 1.1217(3) 0.0259(6) Uani 1 1 d . . .
C4 C 0.4291(3) 0.01109(17) 1.0245(3) 0.0225(5) Uani 1 1 d . . .
C5 C 0.2451(3) 0.08367(17) 1.0740(3) 0.0208(5) Uani 1 1 d . . .
C6 C 0.2161(3) 0.00254(17) 1.1124(3) 0.0215(5) Uani 1 1 d . . .
C7 C 0.0831(3) -0.01826(19) 1.1743(3) 0.0282(6) Uani 1 1 d . . .
H7 H 0.0629 -0.0720 1.2012 0.034 Uiso 1 1 calc R . .
C8 C -0.0181(3) 0.0425(2) 1.1950(4) 0.0338(7) Uani 1 1 d . . .
H8 H -0.1089 0.0302 1.2382 0.041 Uiso 1 1 calc R . .
C9 C 0.0099(3) 0.1216(2) 1.1540(4) 0.0333(7) Uani 1 1 d . . .
H9 H -0.0632 0.1614 1.1687 0.040 Uiso 1 1 calc R . .
C10 C 0.1401(3) 0.14364(19) 1.0931(3) 0.0271(6) Uani 1 1 d . . .
H10 H 0.1578 0.1975 1.0652 0.032 Uiso 1 1 calc R . .
C11 C 0.3171(4) 0.12382(19) 0.7063(3) 0.0316(6) Uani 1 1 d . . .
H11 H 0.2548 0.1324 0.7844 0.038 Uiso 1 1 calc R . .
C12 C 0.2537(4) 0.1024(2) 0.5768(4) 0.0412(8) Uani 1 1 d . . .
H12 H 0.1501 0.0956 0.5671 0.049 Uiso 1 1 calc R . .
C13 C 0.3424(5) 0.0911(2) 0.4636(4) 0.0475(10) Uani 1 1 d . . .
H13 H 0.3013 0.0769 0.3739 0.057 Uiso 1 1 calc R . .
C14 C 0.4926(5) 0.1008(2) 0.4814(4) 0.0447(9) Uani 1 1 d . . .
H14 H 0.5562 0.0935 0.4040 0.054 Uiso 1 1 calc R . .
C15 C 0.5493(4) 0.1212(2) 0.6131(3) 0.0344(7) Uani 1 1 d . . .
H15 H 0.6529 0.1272 0.6247 0.041 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
C3 Re C2 84.78(13) . . ?
C3 Re C1 89.66(13) . . ?
C2 Re C1 92.89(12) . . ?
C3 Re N1 92.04(11) . . ?
C2 Re N1 96.31(10) . . ?
C1 Re N1 170.75(10) . . ?
C3 Re N3 176.21(11) . . ?
C2 Re N3 96.07(11) . . ?
C1 Re N3 93.98(11) . . ?
N1 Re N3 84.20(9) . . ?
C3 Re N2 95.41(11) . 3_657 ?
C2 Re N2 174.14(10) . 3_657 ?
C1 Re N2 92.97(10) . 3_657 ?
N1 Re N2 77.82(9) . 3_657 ?
N3 Re N2 83.36(9) . 3_657 ?
C4 N1 C5 102.9(2) . . ?
C4 N1 Re 110.51(18) . . ?
C5 N1 Re 146.48(19) . . ?
C4 N2 C6 102.6(2) . . ?
C4 N2 Re 109.95(18) . 3_657 ?
C6 N2 Re 147.34(19) . 3_657 ?
C15 N3 C11 117.7(3) . . ?
C15 N3 Re 121.3(2) . . ?
C11 N3 Re 121.0(2) . . ?
O1 C1 Re 176.9(3) . . ?
O2 C2 Re 175.7(3) . . ?
O3 C3 Re 177.5(3) . . ?
N2 C4 N1 118.5(2) . . ?
N2 C4 C4 121.0(3) . 3_657 ?
N1 C4 C4 120.6(3) . 3_657 ?
N1 C5 C10 130.7(3) . . ?
N1 C5 C6 108.3(2) . . ?
C10 C5 C6 121.0(3) . . ?
N2 C6 C7 131.6(3) . . ?
N2 C6 C5 107.8(2) . . ?
C7 C6 C5 120.5(3) . . ?
C8 C7 C6 117.4(3) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
C7 C8 C9 121.7(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C5 117.3(3) . . ?
C9 C10 H10 121.3 . . ?
C5 C10 H10 121.3 . . ?
N3 C11 C12 122.4(3) . . ?
N3 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 122.6(4) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
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
Re C3 1.908(3) . ?
Re C2 1.910(3) . ?
Re C1 1.915(3) . ?
Re N1 2.210(2) . ?
Re N3 2.223(2) . ?
Re N2 2.226(2) 3_657 ?
N1 C4 1.332(4) . ?
N1 C5 1.381(3) . ?
N2 C4 1.328(4) . ?
N2 C6 1.396(3) . ?
N2 Re 2.226(2) 3_657 ?
N3 C15 1.341(4) . ?
N3 C11 1.349(4) . ?
O1 C1 1.155(4) . ?
O2 C2 1.165(4) . ?
O3 C3 1.156(4) . ?
C4 C4 1.426(5) 3_657 ?
C5 C10 1.395(4) . ?
C5 C6 1.425(4) . ?
C6 C7 1.396(4) . ?
C7 C8 1.384(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
