Oxorhenium(V) Complexes with Ketiminato Ligands: Coordination Chemistry and Epoxidation of Cyclooctene
Albert Schröckeneder; Pedro Traar; Georg Raber; Judith Baumgartner; Ferdinand Belaj; Nadia C. Mösch-Zanetti; Inorganic Chemistry 48 (2009) 11608–11614; doi:10.1021/ic901455g

data_4303829
_publ_section_title
;
Oxorhenium(V) Complexes with Ketiminato Ligands: Coordination Chemistry and
Epoxidation of Cyclooctene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11608
_journal_page_last               11614
_journal_paper_doi               10.1021/ic901455g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C26 H32 Cl N2 O3 Re'
_chemical_formula_weight         642.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.316(7)
_cell_length_b                   7.7181(15)
_cell_length_c                   22.064(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4936(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18464
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    5.062
_exptl_absorpt_correction_T_max  0.4309
_exptl_absorpt_correction_T_min  0.2493
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.315
_refine_diff_density_min         -1.114
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     306
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+13.9086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                4455
_reflns_number_total             5011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901455g_si_001_1.cif
_cod_data_source_block           trans-N,N-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_original_cell_volume        4936.1(17)
_cod_database_code               4303829