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_1516733
_publ_contact_author
;
     Dr Gerald Bernardinelli
     Laboratory of X-ray Crystallography
     University of Geneva
     24, quai E. Ansermet
     CH - 1211 Geneva 4
     Switzerland
;
_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 O5 P W'
_chemical_formula_sum            'C17 H11 O5 P W'
_chemical_formula_weight         510.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2006-02-18
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.980(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.352(3)
_cell_length_b                   15.931(3)
_cell_length_c                   8.7070(10)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.5
_cell_volume                     1780.5(6)
_computing_cell_refinement       xtal_latcon
_computing_data_collection       Stoe_Stadi-4
_computing_data_reduction        xtal_REFCAL_LSABS__SORTRF
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    multan_87
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  Stoe_Stadi-4_4-circle_diffractometer
_diffrn_measurement_method       \w-2\q_scans
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_full        23.
_diffrn_reflns_theta_max         23.
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  45
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.599
_exptl_absorpt_correction_T_max  .4316
_exptl_absorpt_correction_T_min  .2455
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'xtal_lsabs (Flack & al. 1992)'
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_exptl_crystal_density_meas      ?
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_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_structure_factor_coef F
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_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            MGeffroy.cif
_cod_data_source_block           BHAT
_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               1516733