Kinetics and Mechanisms of Catalytic Oxygen Atom Transfer with Oxorhenium(V) Oxazoline Complexes
Joachin Arias; Craig R. Newlands; Mahdi M. Abu-Omar; Inorganic Chemistry 40 (2001) 2185–2192; doi:10.1021/ic000917z

data_4319533
_publ_section_title
;
 Kinetics and Mechanisms of Catalytic Oxygen Atom Transfer with
 Oxorhenium(V) Oxazoline Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2185
_journal_page_last               2192
_journal_paper_doi               10.1021/ic000917z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C19 H18 F3 N2 O9 Re S'
_chemical_formula_weight         693.61
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.69(4)
_cell_angle_beta                 99.43(4)
_cell_angle_gamma                108.44(4)
_cell_formula_units_Z            4
_cell_length_a                   13.608(18)
_cell_length_b                   14.755(18)
_cell_length_c                   11.871(14)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      10.0
_cell_measurement_theta_min      4.8
_cell_volume                     2213(5)
_computing_cell_refinement       'Least (UCLA package)'
_computing_data_collection       'Collect (UCLA package)'
_computing_data_reduction        'Reduce (UCLA package)'
_computing_molecular_graphics    'Ortep (Johnson, 1965)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Picker (Crystal Logic)'
_diffrn_measurement_method       \q/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7807
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        -1.4
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.666
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.941
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_obs          0.0455
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+4.5525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1230
_refine_ls_wR_factor_obs         0.1055
_reflns_number_observed          5517
_reflns_number_total             7807
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000917z.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+4.5525P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0441P)^2^+4.5525P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2213.2(47)
_cod_database_code               4319533