Homogeneous Model Complexes for Supported Rhenia Metathesis Catalysts
Lai, Yu-Ying; Bornand, Marc; Chen, Peter; Organometallics 31 (2012) 7558–; doi:10.1021/om300852s

data_4079579
_publ_section_title
;
 Homogeneous Model Complexes for Supported Rhenia Metathesis Catalysts
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7558
_journal_paper_doi               10.1021/om300852s
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C6 F5 O3 Re , C4 H8 O '
_chemical_formula_sum            'C10 H8 F5 O4 Re'
_chemical_formula_weight         473.360
_chemical_name_systematic
;
 ?
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                71.8948(13)
_cell_angle_beta                 85.6748(13)
_cell_angle_gamma                80.0861(14)
_cell_formula_units_Z            2
_cell_length_a                   6.4296(2)
_cell_length_b                   9.5288(3)
_cell_length_c                   10.3429(4)
_cell_measurement_reflns_used    5484
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.425
_cell_volume                     593.14(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Altomare et al., J. Appl. Cryst.,1999)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.03953
_diffrn_orient_matrix_UB_12      0.05834
_diffrn_orient_matrix_UB_13      0.14134
_diffrn_orient_matrix_UB_21      0.09065
_diffrn_orient_matrix_UB_22      -0.05825
_diffrn_orient_matrix_UB_23      0.02979
_diffrn_orient_matrix_UB_31      0.03119
_diffrn_orient_matrix_UB_32      0.09151
_diffrn_orient_matrix_UB_33      -0.03171
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.108
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7167
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    10.320
_exptl_absorpt_correction_T_max  0.528
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440.0
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .075
_exptl_crystal_size_min          .045
_refine_diff_density_max         2.470
_refine_diff_density_min         -3.793
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0485
_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^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                2484
_reflns_number_total             2714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300852s_si_002.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        593.14(3)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C10 H8 F5 O4 Re '
_cod_database_code               4079579