Structure of μ-oxo-bis[dichlorobis(1-methylimidazole-<i>N</i>^3^)oxorhenium(V)], [{ReOCl~2~(C~4~H~6~N~2~)~2~}~2~O]
Pearson, C.; Beauchamp, A.L.; Acta Crystallographica Section C 50 (1994) 42–44; doi:10.1107/S0108270193006158

data_2009366
_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