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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003198.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_2003198
loop_
_publ_author_name
'Trevor W. Hambley'
'Robert K. Knott'
'Timothy W. Jackson'
'Masaharu Kojima'
'Richard M. Lambrecht'
_publ_section_title
;
[3,10-Diethyl-5,8-diazadodecane-3,10-dithiolato-(3-)-N,N',S,S']oxorhenium(IV)
Chloroform Solvate
;
_journal_coeditor_code           FG1012
_journal_issue                   2
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              203
_journal_page_last               205
_journal_paper_doi               10.1107/S0108270194007651
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H29 N2 O Re S2 , C H Cl3'
_chemical_formula_sum            'C15 H30 Cl3 N2 O Re S2'
_chemical_formula_weight         611.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.92(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.058(7)
_cell_length_b                   18.962(7)
_cell_length_c                   17.05(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      9.0
_cell_volume                     2281(2)
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 1993)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7109
_exptl_absorpt_coefficient_mu    5.867
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.35
_refine_diff_density_min         -3.79
_refine_ls_extinction_coef       0.04708
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_shift/esd_max         0.0110
_refine_ls_weighting_scheme      sigma
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003198
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Re(1) 0.02523(6) 0.54556(3) 0.35493(3) 0.0288
Cl(1) 0.9208(6) 0.1569(3) 0.3060(3) 0.0840
Cl(2) 0.6621(7) 0.1754(3) 0.4324(3) 0.0896
Cl(3) 0.6935(7) 0.2822(3) 0.3151(3) 0.0921
S(1) 0.0110(5) 0.6643(2) 0.3646(2) 0.0414
S(2) 0.1736(4) 0.5603(2) 0.2384(2) 0.0383
O(1) 0.175(1) 0.5000(5) 0.4190(5) 0.0420
N(1) -0.228(1) 0.5500(5) 0.4250(5) 0.0315
N(2) -0.144(1) 0.4885(5) 0.2921(6) 0.0338
C(1) -0.179(2) 0.6775(7) 0.4383(8) 0.0381
C(2) -0.089(2) 0.6741(7) 0.5208(8) 0.0474
C(3) -0.224(2) 0.6858(9) 0.5869(9) 0.0701
C(4) -0.278(2) 0.7480(8) 0.4210(8) 0.0535
C(5) -0.158(3) 0.8137(8) 0.434(1) 0.0757
C(6) -0.322(2) 0.6180(7) 0.4232(8) 0.0394
C(7) -0.354(2) 0.4886(7) 0.4024(8) 0.0395
C(8) 0.088(2) 0.4802(7) 0.1871(7) 0.0357
C(9) 0.208(2) 0.4174(7) 0.2165(8) 0.0418
C(10) 0.152(2) 0.3467(9) 0.1831(9) 0.0690
C(11) 0.106(2) 0.4911(8) 0.0981(8) 0.0599
C(12) 0.310(2) 0.4983(10) 0.0682(9) 0.0755
C(13) -0.119(2) 0.4734(8) 0.2090(8) 0.0435
C(14) -0.340(2) 0.4760(7) 0.3162(8) 0.0429
C(15) 0.702(2) 0.1930(8) 0.3321(9) 0.0583
H(1) -0.0322 0.6286 0.5273 0.0517
H(2) 0.0119 0.7087 0.5247 0.0517
H(3) -0.1582 0.6834 0.6357 0.0765
H(4) -0.2773 0.7324 0.5813 0.0765
H(5) -0.3208 0.6523 0.5842 0.0765
H(6) -0.3182 0.7487 0.3670 0.0572
H(7) -0.3870 0.7531 0.4528 0.0572
H(8) -0.1167 0.8169 0.4877 0.0803
H(9) -0.0469 0.8122 0.4020 0.0803
H(10) -0.2262 0.8559 0.4211 0.0803
H(11) -0.3784 0.6257 0.3716 0.0425
H(12) -0.4213 0.6209 0.4604 0.0425
H(13) -0.3124 0.4465 0.4301 0.0424
H(14) -0.4818 0.4974 0.4167 0.0424
H(15) 0.3396 0.4254 0.2062 0.0486
H(16) 0.1966 0.4144 0.2732 0.0486
H(17) 0.0245 0.3356 0.1943 0.0743
H(18) 0.1680 0.3465 0.1274 0.0743
H(19) 0.2314 0.3092 0.2045 0.0743
H(20) 0.0534 0.4530 0.0699 0.0674
H(21) 0.0471 0.5339 0.0830 0.0674
H(22) 0.3830 0.4556 0.0787 0.0799
H(23) 0.3134 0.5051 0.0117 0.0799
H(24) 0.3768 0.5365 0.0920 0.0799
H(25) -0.1645 0.4255 0.1962 0.0536
H(26) -0.1949 0.5046 0.1763 0.0536
H(27) -0.4265 0.5072 0.2894 0.0513
H(28) -0.3795 0.4284 0.3042 0.0513
H(29) 0.6015 0.1696 0.3016 0.0678
H(30) -0.1907 0.5435 0.4766 0.0355
