Photochemical reactions of [Re(η5-C5R5)(CO)3] (R = H or Me) with partially fluorinated benzenes: C‒H and C‒F activation
Godoy, Fernando; Higgitt, Catherine L.; Klahn, A. Hugo; Oelckers, Beatriz; Parsons, Simon; Perutz, Robin N.; Journal of the Chemical Society, Dalton Transactions  (1999) 2039–; doi:10.1039/a902573a

data_7027431
_publ_section_title
;
 Photochemical reactions of [Re(\h5-C5R5)(CO)3] (R&#x2005;=&#x2005;H or
 Me) with partially fluorinated benzenes: C--H and C--F activation
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2039
_journal_paper_doi               10.1039/a902573a
_journal_year                    1999
_chemical_compound_source
;

?

;
_chemical_formula_moiety         ' C20 H10 Re2 O4 F4 '
_chemical_formula_sum            'C20 H10 F4 O4 Re2'
_chemical_formula_weight         762.69
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_audit_creation_date             97-11-20
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 104.41(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   7.769(2)
_cell_length_b                   19.351(6)
_cell_length_c                   12.688(3)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    200
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1847.5(9)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4
_computing_data_reduction        REDU4
_computing_molecular_graphics
;

 CAMERON (Watkin, Prout & Pearce,  1996)

;
_computing_publication_material
;

CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)

;
_computing_structure_refinement
;

CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)

;
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      200
_diffrn_measurement_device
;

Stoe Stadi-4 diffractometer equipped

with an Oxford Cryosystems l.t. device.

;
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4171
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.34
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    2.74
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1380.48
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.35
_refine_ls_extinction_coef       15.4(27)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.1494
_refine_ls_hydrogen_treatment    'Placed geometrically after each cycle'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2307
_refine_ls_R_factor_obs          0.0395
_refine_ls_shift/esd_max         0.017482
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Chebychev 3-term polynomial'
_refine_ls_wR_factor_obs         0.0400
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_observed          2307
_reflns_number_total             3256
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            902573asup1.cif
_cod_data_source_block           recfcb
_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.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' 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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1847.56
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        ' C20 H10 Re2 O4 F4 '
_cod_database_code               7027431