<i>trans</i>-Dichloridobis(3,5-dimethylpyridine-κ<i>N</i>)(ethanolato-κ<i>O</i>)oxidorhenium(V)
Skarżyńska, Anna; Trzeciak, Anna M.; Gniewek, Andrzej; Acta Crystallographica Section E 67 (2011) m1154–m1155; doi:10.1107/S1600536811029588

data_2231020
_publ_section_title
;
 <i>trans</i>-Dichloridobis(3,5-dimethylpyridine-\k<i>N</i>)(ethanolato-\k<i>O</i>)oxidorhenium(V)
;
_journal_coeditor_code           BT5584
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1154
_journal_page_last               m1155
_journal_paper_doi               10.1107/S1600536811029588
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Re (C2 H5 O) Cl2 O (C7 H9 N)2]'
_chemical_formula_moiety         'C16 H23 Cl2 N2 O2 Re'
_chemical_formula_sum            'C16 H23 Cl2 N2 O2 Re'
_chemical_formula_weight         532.46
_chemical_name_systematic
;
<i>trans</i>-Dichloridobis(3,5-dimethylpyridine-
\k<i>N</i>)(ethanolato-\k<i>O</i>)oxidorhenium(V)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                76.71(3)
_cell_angle_beta                 70.84(3)
_cell_angle_gamma                73.21(3)
_cell_formula_units_Z            2
_cell_length_a                   8.782(2)
_cell_length_b                   9.458(2)
_cell_length_c                   12.022(3)
_cell_measurement_reflns_used    6128
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      5.00
_cell_volume                     892.9(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur PX diffractometer with CCD detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9213
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         5.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.114
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2010)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0428
_reflns_number_gt                3519
_reflns_number_total             3992
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5584.cif
_cod_data_source_block           I
_cod_database_code               2231020
_cod_database_fobs_code          2231020