#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (Fri 19 de Feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/93/2009366.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009366
loop_
_publ_author_name
'Pearson, C.'
'Beauchamp, A.L.'
_publ_section_title
;
 Structure of
 \m-oxo-bis[dichlorobis(1-methylimidazole-<i>N</i>^3^)oxorhenium(V)],
 [{ReOCl~2~(C~4~H~6~N~2~)~2~}~2~O]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              42
_journal_page_last               44
_journal_paper_doi               10.1107/S0108270193006158
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H24 Cl4 N8 O3 Re2'
_chemical_formula_weight         890.64
_space_group_IT_number           48
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2bc'
_symmetry_space_group_name_H-M   'P n n n :2'
_atom_type_scat_source
;Cromer & Mann (1968) (non-H atoms); Stewart, Davidson & Simpson (1965)
(H atoms); and Cromer & Liberman (1970) (real and imaginary coefficients
for anomalous dispersion, Re and Cl)
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.307(2)
_cell_length_b                   10.561(4)
_cell_length_c                   13.241(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    210
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      20
_cell_volume                     1301.5(6)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4583
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    21.44
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_description       'Elongated prism'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.78
_refine_diff_density_min         -1.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     77
_refine_ls_number_reflns         710
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         0.138
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/s^2^(F) + 0.0001F^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0301
_reflns_number_observed          710
_reflns_number_total             1248
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cd1046.cif
_cod_data_source_block           cd1046_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/s^2^(F) + 0.0001F^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/s^2^(F) +
0.0001F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1301.4(6)
_cod_original_sg_symbol_H-M      'P n n n'
_cod_database_code               2009366
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2+z
1/2+x,-y,1/2+z
1/2-x,1/2-y,z
-x,-y,-z
x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/2+x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Re .2500 .56890(10) .7500 .03000(10)
Cl -.0012(2) .5739(3) .7958(2) .0360(6)
O(1) .2500 .7500 .7500 .032(4)
O(2) .2500 .4077(8) .7500 .039(3)
N(1) .0837(8) .6469(9) .4594(5) .033(2)
N(3) .1937(8) .5833(7) .5944(5) .025(2)
C(1) -.0144(12) .7172(9) .3950(7) .043(4)
C(2) .0870(10) .6519(10) .5601(6) .030(3)
C(4) .2621(14) .5331(9) .5131(7) .035(3)
C(5) .1914(11) .5714(11) .4291(7) .037(3)
H(2) .022 .698 .601 ?
H(4) .345 .480 .515 ?
H(5) .214 .549 .361 ?
H(6) -.103 .728 .429 ?
H(7) -.028 .665 .337 ?
H(8) .022 .797 .375 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl Re N(3) . 90.2(2) yes
Cl Re O(1) . 88.70(10) yes
Cl Re O(2) . 91.3(2) yes
N(3) Re O(1) . 85.9(2) yes
N(3) Re O(2) . 94.1(3) yes
Cl Re Cli 7_556 177.50(10) yes
N(3) Re N(3)i 7_556 171.8(3) yes
N(1) C(5) C(4) . 107.1(9) yes
N(3) C(4) C(5) . 107.9(9) yes
N(1) C(2) N(3) . 110.0(8) yes
C(2) N(3) C(4) . 107.3(8) yes
C(2) N(1) C(5) . 107.7(8) yes
C(1) N(1) C(5) . 126.7(8) yes
C(2) N(1) C(1) . 125.5(8) yes
Re N(3) C(2) . 124.1(6) yes
Re N(3) C(4) . 128.5(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re O(2) 1.703(8) yes
Re O(1) 1.9130(10) yes
Re Cl 2.415(2) yes
Re N(3) 2.132(6) yes
C(4) C(5) 1.355(14) yes
N(3) C(2) 1.311(12) yes
N(3) C(4) 1.358(12) yes
N(1) C(1) 1.452(13) yes
N(1) C(2) 1.335(11) yes
N(1) C(5) 1.343(13) yes
