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_4116404
_publ_section_title
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 Four-Electron Photochemistry of Dirhodium Fluorophosphine Compounds
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_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            'C5 H15 F20 N5 P10 Rh2'
_chemical_formula_weight         1040.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.3689(14)
_cell_length_b                   12.4003(6)
_cell_length_c                   17.3397(9)
_cell_measurement_temperature    183(2)
_cell_volume                     6062.9(5)
_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      183(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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12030
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  0.6185
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00019(2)
_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   1.124
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.424
_refine_ls_restrained_S_obs      1.139
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         -0.195
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0014P)^2^+55.0314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1011
_refine_ls_wR_factor_obs         0.0715
_reflns_number_observed          3478
_reflns_number_total             4354
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9902017_1.cif
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0014P)^2^+55.0314P] 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^)+(0.0014P)^2^+55.0314P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4116404