EPR and DFT studies of the structure of phosphinyl radicals complexed by a pentacarbonyl transition metal.
Ndiaye, Bassirou; Bhat, Shrinivasa; Jouaiti, Abdelaziz; Berclaz, Théo; Bernardinelli, Gérald; Geoffroy, Michel; The journal of physical chemistry. A 110 (2006) 9736–9742; doi:10.1021/jp061960w

data_1516732
_publ_contact_author
;
     Dr Gerald Bernardinelli
     Laboratory of X-ray Crystallography
     University of Geneva
     24, quai E. Ansermet
     CH - 1211 Geneva 4
     Switzerland
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_publ_section_title
;
 EPR and DFT studies of the structure of phosphinyl radicals complexed by
 a pentacarbonyl transition metal.
;
_journal_issue                   31
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9736
_journal_page_last               9742
_journal_paper_doi               10.1021/jp061960w
_journal_volume                  110
_journal_year                    2006
_chemical_formula_moiety         'C17 H11 Cr O5 P'
_chemical_formula_sum            'C17 H11 Cr O5 P'
_chemical_formula_weight         378.2
_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'
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_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2006-02-17
_cell_angle_alpha                90.00000
_cell_angle_beta                 106.297(11)
_cell_angle_gamma                90.00000
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_cell_length_a                   13.2726(9)
_cell_length_b                   15.6622(9)
_cell_length_c                   8.6557(6)
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_cell_measurement_temperature    200
_cell_measurement_theta_max      25.9
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_computing_publication_material  xtal_CIFIO
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_computing_structure_solution    Multan87
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_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
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_diffrn_reflns_av_R_equivalents  .04
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_theta_full        25.9
_diffrn_reflns_theta_max         25.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .78
_exptl_absorpt_correction_T_max  .9117
_exptl_absorpt_correction_T_min  .8508
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2161
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_cod_data_source_file            MGeffroy.cif
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_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1516732