μ-Oxo-bis{bis[2,2'-bi(1<i>H</i>-imidazole-<i>N</i>^3^)]oxorhenium(V)} tetrachloride hexahydrate
Bélanger, Suzanne; Beauchamp, André L.; Acta Crystallographica Section C 55 (1999) 517–521; doi:10.1107/S010827019801511X

data_2008313
_publ_section_title
;
 \m-Oxo-bis{bis[2,2'-bi(1<i>H</i>-imidazole-<i>N</i>^3^)]oxorhenium(V)}
 tetrachloride hexahydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              517
_journal_page_last               521
_journal_paper_doi               10.1107/S010827019801511X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     '[Re2O3(C6H6N4)4]Cl4.6H2O'
_chemical_formula_iupac          '[Re2 O3 (C6 H6 N4)4] Cl4, 6H2 O1'
_chemical_formula_moiety         'C24 H24 N16 O3 Re2, Cl4, 6H2 O'
_chemical_formula_sum            'C24 H36 Cl4 N16 O9 Re2'
_chemical_formula_weight         1206.88
_chemical_name_systematic
;
\m-Oxo-bis-[bis-(2,2'-bi(1H-imidazole-N^3^))-oxo-rhenium(V)]tetrachloride
hexahydrate,
[{ReO(C~6~H~4~N~2~)~2~}~2~O]Cl~4~^.^6H~2~O.
;
_space_group_IT_number           37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 -2c'
_symmetry_space_group_name_H-M   'C c c 2'
_audit_creation_method           'SHELXL-93 (Sheldrick,1993)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.855(4)
_cell_length_b                   21.573(6)
_cell_length_c                   13.163(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     3934(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRC Crystallographic Computer Programs (Ahmed et al., 1973)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) in the NRCVAX package (Gabe et al., 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13752
_diffrn_reflns_theta_max         69.9
_diffrn_reflns_theta_min         3.8
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    14.6
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   'integration (Gabe et al., 1989)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.96
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.30(2)
_refine_ls_extinction_coef       1.06E-4(8)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.60
_refine_ls_goodness_of_fit_obs   0.68
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.60
_refine_ls_restrained_S_obs      0.68
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         -0.04
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.080P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.086
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          2332
_reflns_number_total             3751
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1428.cif
_cod_data_source_block           bk1428
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.080P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.080P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2008313