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

data_4079578
_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         'C8 H3 F6 O3 Re '
_chemical_formula_sum            'C8 H3 F6 O3 Re'
_chemical_formula_weight         447.297
_chemical_name_systematic
;
(3,5-bis(trifluoromethyl)phenyl)trioxorhenium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3779(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   4.9059(2)
_cell_length_b                   14.4229(6)
_cell_length_c                   29.9958(14)
_cell_measurement_reflns_used    40193
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      2.425
_cell_volume                     2116.23(16)
_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 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.15998
_diffrn_orient_matrix_UB_12      0.11287
_diffrn_orient_matrix_UB_13      -0.05881
_diffrn_orient_matrix_UB_21      0.00092
_diffrn_orient_matrix_UB_22      0.03306
_diffrn_orient_matrix_UB_23      0.06094
_diffrn_orient_matrix_UB_31      0.01875
_diffrn_orient_matrix_UB_32      0.02421
_diffrn_orient_matrix_UB_33      -0.01342
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10508
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    11.567
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    2.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632.0
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .006
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0563
_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          0.1381
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                2649
_reflns_number_total             3689
_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 'Monoclinic' changed to 'monoclinic'
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        2116.2(2)
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_original_formula_sum        'C8 H3 F6 O3 Re '
_cod_database_code               4079578