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_1516731
_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         ' 3(C6H5) , 5(CO) , Cr P'
_chemical_formula_sum            'C23 H15 Cr O5 P'
_chemical_formula_weight         454.3
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             1999-07-08
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2006-02-17
_cell_angle_alpha                90.00000
_cell_angle_beta                 102.346(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   11.247(2)
_cell_length_b                   15.014(2)
_cell_length_c                   25.636(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13.5
_cell_volume                     4228.8(13)
_computing_cell_refinement       xtal_latcon
_computing_data_collection       Enraf-Nonius_CAD4_version_5.0
_computing_data_reduction        xtal_REFCAL_LSABS__SORTRF
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_BONDLA_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  Enraf-Nonius_CAD4_4circle_diffractometer
_diffrn_measurement_method       \w-2\q_scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3969
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .648
_exptl_absorpt_correction_T_max  .885661
_exptl_absorpt_correction_T_min  .825342
_exptl_absorpt_correction_type   Analytical_integration
_exptl_absorpt_process_details   xtal_lsabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
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_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       27974(1138)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.46(2)
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_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2(Fo)+0.0001(Fo^2)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .038
_reflns_number_gt                2804
_reflns_number_total             3696
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            MGeffroy.cif
_cod_data_source_block           ALDO
_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      'I 2/a'
_cod_database_code               1516731