Four-Electron Photochemistry of Dirhodium Fluorophosphine Compounds
Alan F. Heyduk; Ann M. Macintosh; Daniel G. Nocera; Journal of the American Chemical Society 121 (1999) 5023–5032; doi:10.1021/ja9902017

data_4116405
_publ_section_title
;
 Four-Electron Photochemistry of Dirhodium Fluorophosphine Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5023
_journal_page_last               5032
_journal_paper_doi               10.1021/ja9902017
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C22.5 H24 Br2 Cl3 F12 N3 P7 Rh2'
_chemical_formula_weight         1253.23
_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                82.23(2)
_cell_angle_beta                 76.306(15)
_cell_angle_gamma                84.89(2)
_cell_formula_units_Z            2
_cell_length_a                   9.289(2)
_cell_length_b                   13.159(3)
_cell_length_c                   16.937(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1989.5(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8136
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.401
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .18
_refine_diff_density_max         2.317
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_obs          0.0464
_refine_ls_shift/esd_max         -0.108
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+14.8715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1347
_refine_ls_wR_factor_obs         0.1183
_reflns_number_observed          5202
_reflns_number_total             5540
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9902017_2.cif
_cod_data_source_block           afh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+14.8715P] 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^)+(0.0555P)^2^+14.8715P] 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        1989.6(7)
_cod_original_formula_sum        'C22.50 H24 Br2 Cl3 F12 N3 P7 Rh2'
_cod_database_code               4116405