Role of the aromatic bridge on radical ions formation during reduction of diphosphaalkenes
Lejeune, Manuel; Grosshans, Philippe; Berclaz, Théo; Sidorenkova, Helena; Besnard, Céline; Pattison, Phil; Geoffroy, Michel; New Journal of Chemistry 35 (2011) 2510–; doi:10.1039/c1nj20314b

data_7052768
_publ_section_title
;
 Role of the aromatic bridge on radical ions formation during reduction of
 diphosphaalkenes
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2510
_journal_paper_doi               10.1039/c1nj20314b
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C60 H74 P2'
_chemical_formula_sum            'C60 H74 P2'
_chemical_formula_weight         857.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 96.79(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.185(10)
_cell_length_b                   17.940(5)
_cell_length_c                   29.06(2)
_cell_measurement_reflns_used    20430
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      5
_cell_volume                     5273(7)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1996)'
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'XDS (Kabsch 1993)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46338
_diffrn_reflns_theta_full        25.454
_diffrn_reflns_theta_max         29.221
_diffrn_reflns_theta_min         4.701
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9830
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10255
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0002530
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.124E+04 0.166E+04 890. 245.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0811
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0811
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_reflns_limit_h_min              -13
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                7342
_reflns_number_total             10372
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.85
_oxford_diffrn_Wilson_scale      0.04
_oxford_refine_ls_r_factor_ref   0.0757
_oxford_refine_ls_scale          5.94(5)
_oxford_reflns_number_all        10255
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c1nj20314b.txt
_cod_data_source_block           geml2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5272(7)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7052768