#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:45:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179261 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/81/4318129.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_4318129
loop_
_publ_author_name
'Kezhi Wang'
'Ling Huang'
'Lihua Gao'
'Linpei Jin'
'Chunhui Huang'
_publ_section_title
;
 Synthesis, Crystal Structure, and Photoelectric Properties of Re(CO)3ClL
 (L = 2-(1-Ethylbenzimidazol-2-yl)pyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3353
_journal_page_last               3358
_journal_paper_doi               10.1021/ic0107330
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C17 H13 Cl N3 O3 Re'
_chemical_formula_weight         528.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.713(6)
_cell_length_b                   15.103(7)
_cell_length_c                   18.253(8)
_cell_measurement_temperature    298(2)
_cell_volume                     3505(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.1149
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12486
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    7.108
_exptl_absorpt_correction_T_max  0.4153
_exptl_absorpt_correction_T_min  0.2243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCAN
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+9.3997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                1486
_reflns_number_total             2902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107330.cif
_cod_data_source_block           IC0107330
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
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 the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318129
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.65817(6) 0.15965(6) 0.29511(4) 0.0418(3) Uani 0.80 1 d P . .
Cl1 Cl 0.7587(4) 0.1711(5) 0.4108(3) 0.0743(16) Uani 0.80 1 d P . .
N1 N 0.4141(10) 0.0859(10) 0.4388(7) 0.071(4) Uani 1 1 d . . .
N2 N 0.5410(10) 0.0924(9) 0.3571(8) 0.071(4) Uani 1 1 d . . .
O1 O 0.5261(8) 0.1308(7) 0.1588(7) 0.064(3) Uani 1 1 d . . .
O2 O 0.7986(12) 0.0091(11) 0.2364(9) 0.119(6) Uani 1 1 d . . .
O3 O 0.8066(12) 0.2803(12) 0.2180(8) 0.127(6) Uani 1 1 d . . .
C1 C 0.5184(8) 0.0027(5) 0.3657(6) 0.064(5) Uani 1 1 d G . .
C2 C 0.5590(7) -0.0732(6) 0.3332(5) 0.053(4) Uani 1 1 d G . .
H2A H 0.6139 -0.0688 0.2997 0.064 Uiso 1 1 calc R . .
C3 C 0.5175(9) -0.1556(5) 0.3508(6) 0.089(6) Uani 1 1 d G . .
H3A H 0.5446 -0.2064 0.3290 0.106 Uiso 1 1 calc R . .
C4 C 0.4354(9) -0.1622(6) 0.4008(7) 0.097(6) Uani 1 1 d G . .
H4A H 0.4076 -0.2174 0.4125 0.116 Uiso 1 1 calc R . .
C5 C 0.3948(7) -0.0863(9) 0.4332(5) 0.081(6) Uani 1 1 d G . .
H5A H 0.3399 -0.0906 0.4667 0.097 Uiso 1 1 calc R . .
C6 C 0.4363(8) -0.0038(7) 0.4157(5) 0.059(4) Uani 1 1 d G . .
C7 C 0.4786(9) 0.1318(10) 0.3996(7) 0.048(4) Uani 1 1 d . . .
C8 C 0.4887(8) 0.2286(5) 0.4029(6) 0.076(5) Uani 1 1 d G . .
C9 C 0.4350(7) 0.2897(8) 0.4459(5) 0.071(5) Uani 1 1 d G . .
H9A H 0.3873 0.2702 0.4810 0.085 Uiso 1 1 calc R . .
C10 C 0.4525(8) 0.3798(7) 0.4363(6) 0.087(6) Uani 1 1 d G . .
H10A H 0.4166 0.4206 0.4651 0.104 Uiso 1 1 calc R . .
C11 C 0.5237(9) 0.4088(5) 0.3838(7) 0.087(6) Uani 1 1 d G . .
H11A H 0.5355 0.4691 0.3774 0.104 Uiso 1 1 calc R . .
C12 C 0.5774(7) 0.3478(6) 0.3408(5) 0.071(5) Uani 1 1 d G . .
H12A H 0.6251 0.3672 0.3056 0.085 Uiso 1 1 calc R . .
N3 N 0.5599(7) 0.2577(6) 0.3503(5) 0.050(3) Uani 1 1 d G . .
C13 C 0.3310(11) 0.1127(14) 0.4883(9) 0.093(6) Uani 1 1 d . . .
H13A H 0.3545 0.1636 0.5163 0.111 Uiso 1 1 calc R . .
H13B H 0.3173 0.0649 0.5225 0.111 Uiso 1 1 calc R . .
C14 C 0.2305(12) 0.1360(12) 0.4493(10) 0.087(6) Uani 1 1 d . . .
H14A H 0.1799 0.1573 0.4841 0.131 Uiso 1 1 calc R . .
H14B H 0.2032 0.0843 0.4252 0.131 Uiso 1 1 calc R . .
H14C H 0.2442 0.1812 0.4136 0.131 Uiso 1 1 calc R . .
C15 C 0.5768(12) 0.1406(8) 0.2076(11) 0.063(5) Uani 1 1 d . . .
C16 C 0.7416(16) 0.070(3) 0.2592(13) 0.149(13) Uani 1 1 d . . .
C17 C 0.7468(14) 0.2355(12) 0.2451(10) 0.067(5) Uani 1 1 d . . .
Re2 Re 0.6538(3) 0.1016(3) 0.29230(19) 0.0479(8) Uani 0.20 1 d P . .
Cl2 Cl 0.7494(18) 0.0816(19) 0.4077(13) 0.087(7) Uani 0.20 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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
Re2 Re1 C17 128.8(6) . . ?
Re2 Re1 C16 44.1(8) . . ?
C17 Re1 C16 86.0(9) . . ?
Re2 Re1 C15 76.6(4) . . ?
C17 Re1 C15 90.6(7) . . ?
C16 Re1 C15 84.5(8) . . ?
Re2 Re1 N2 60.7(5) . . ?
C17 Re1 N2 170.1(7) . . ?
C16 Re1 N2 103.9(9) . . ?
C15 Re1 N2 89.6(6) . . ?
Re2 Re1 N3 131.8(4) . . ?
C17 Re1 N3 99.0(6) . . ?
C16 Re1 N3 173.0(7) . . ?
C15 Re1 N3 100.2(5) . . ?
N2 Re1 N3 71.2(5) . . ?
Re2 Re1 Cl1 98.7(3) . . ?
C17 Re1 Cl1 93.7(5) . . ?
C16 Re1 Cl1 93.3(8) . . ?
C15 Re1 Cl1 175.1(4) . . ?
N2 Re1 Cl1 86.6(4) . . ?
N3 Re1 Cl1 81.6(3) . . ?
Re2 Re1 Cl2 68.1(6) . . ?
C17 Re1 Cl2 113.2(8) . . ?
C16 Re1 Cl2 72.2(9) . . ?
C15 Re1 Cl2 144.7(7) . . ?
N2 Re1 Cl2 71.4(7) . . ?
N3 Re1 Cl2 101.3(6) . . ?
Cl1 Re1 Cl2 30.6(6) . . ?
Cl2 Cl1 Re1 81.3(9) . . ?
Cl2 Cl1 Re2 62.9(9) . . ?
Re1 Cl1 Re2 18.45(9) . . ?
C7 N1 C6 102.5(12) . . ?
C7 N1 C13 131.4(16) . . ?
C6 N1 C13 125.9(13) . . ?
C7 N2 C1 105.1(12) . . ?
C7 N2 Re2 147.2(12) . . ?
C1 N2 Re2 107.6(10) . . ?
C7 N2 Re1 122.9(11) . . ?
C1 N2 Re1 131.9(11) . . ?
Re2 N2 Re1 24.3(2) . . ?
C16 O2 Re2 14.0(13) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 N2 132.6(10) . . ?
C6 C1 N2 107.3(10) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 N1 134.2(9) . . ?
C1 C6 N1 105.8(9) . . ?
N2 C7 N1 119.3(16) . . ?
N2 C7 C8 116.2(11) . . ?
N1 C7 C8 124.5(14) . . ?
C9 C8 N3 120.0 . . ?
C9 C8 C7 129.8(9) . . ?
N3 C8 C7 110.0(9) . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 N3 120.0 . . ?
C12 N3 C8 120.0 . . ?
C12 N3 Re1 120.9(6) . . ?
C8 N3 Re1 118.5(6) . . ?
N1 C13 C14 112.9(14) . . ?
O1 C15 Re2 154.3(13) . . ?
O1 C15 Re1 177.0(14) . . ?
Re2 C15 Re1 26.5(3) . . ?
O2 C16 Re2 153(3) . . ?
O2 C16 Re1 179(2) . . ?
Re2 C16 Re1 26.8(8) . . ?
O3 C17 Re1 175.0(17) . . ?
O3 C17 Re2 162.5(16) . . ?
Re1 C17 Re2 15.9(2) . . ?
Re1 Re2 C16 109.1(15) . . ?
Re1 Re2 N2 94.9(5) . . ?
C16 Re2 N2 152.7(13) . . ?
Re1 Re2 C15 76.9(5) . . ?
C16 Re2 C15 99.8(10) . . ?
N2 Re2 C15 98.1(6) . . ?
Re1 Re2 Cl2 92.4(7) . . ?
C16 Re2 Cl2 86.0(11) . . ?
N2 Re2 Cl2 80.1(7) . . ?
C15 Re2 Cl2 169.0(8) . . ?
Re1 Re2 C17 35.2(5) . . ?
C16 Re2 C17 75.2(15) . . ?
N2 Re2 C17 130.1(6) . . ?
C15 Re2 C17 73.5(6) . . ?
Cl2 Re2 C17 99.3(8) . . ?
Re1 Re2 O2 121.9(4) . . ?
C16 Re2 O2 12.8(15) . . ?
N2 Re2 O2 140.9(6) . . ?
C15 Re2 O2 102.5(6) . . ?
Cl2 Re2 O2 85.3(7) . . ?
C17 Re2 O2 87.9(5) . . ?
Re1 Re2 Cl1 62.8(3) . . ?
C16 Re2 Cl1 95.0(12) . . ?
N2 Re2 Cl1 84.4(5) . . ?
C15 Re2 Cl1 139.7(5) . . ?
Cl2 Re2 Cl1 29.6(7) . . ?
C17 Re2 Cl1 74.5(4) . . ?
O2 Re2 Cl1 100.1(4) . . ?
Cl1 Cl2 Re2 87.5(12) . . ?
Cl1 Cl2 Re1 68.1(10) . . ?
Re2 Cl2 Re1 19.5(2) . . ?
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 Re2 0.880(4) . ?
Re1 C17 1.848(19) . ?
Re1 C16 1.84(3) . ?
Re1 C15 1.92(2) . ?
Re1 N2 2.129(12) . ?
Re1 N3 2.184(7) . ?
Re1 Cl1 2.475(5) . ?
Re1 Cl2 2.64(2) . ?
Cl1 Cl2 1.36(3) . ?
Cl1 Re2 2.750(7) . ?
N1 C7 1.290(16) . ?
N1 C6 1.448(16) . ?
N1 C13 1.447(18) . ?
N2 C7 1.259(18) . ?
N2 C1 1.393(15) . ?
N2 Re2 1.864(14) . ?
O1 C15 1.109(18) . ?
O2 C16 1.24(3) . ?
O2 Re2 2.526(16) . ?
O3 C17 1.132(18) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C8 1.470(17) . ?
C8 C9 1.3900 . ?
C8 N3 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 N3 1.3900 . ?
C13 C14 1.51(2) . ?
C15 Re2 1.922(19) . ?
C16 Re2 1.36(3) . ?
C17 Re2 2.496(19) . ?
Re2 Cl2 2.45(2) . ?
