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_7052767
_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         'C64 H76 P2'
_chemical_formula_sum            'C64 H76 P2'
_chemical_formula_weight         907.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                88.42(2)
_cell_angle_beta                 83.77(2)
_cell_angle_gamma                79.06(2)
_cell_formula_units_Z            2
_cell_length_a                   9.834(5)
_cell_length_b                   10.871(5)
_cell_length_c                   25.800(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2692(2)
_computing_cell_refinement       'CRYSALIS (oxford diffraction)'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'CRYSALIS (Oxford diffraction)'
_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    'Sir2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device       mar345
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18200
_diffrn_reflns_theta_full        24.508
_diffrn_reflns_theta_max         24.508
_diffrn_reflns_theta_min         1.564
_diffrn_source                   synchrotron
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_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated platelets'
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
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_refine_diff_density_max         0.57
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1263
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8700
_refine_ls_number_restraints     0
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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:
0.169E+04 0.196E+04 572.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0941
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0941
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_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                6992
_reflns_number_total             8700
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.99
_oxford_diffrn_Wilson_scale      0.02
_oxford_refine_ls_r_factor_ref   0.0748
_oxford_refine_ls_scale          7.66(13)
_oxford_reflns_number_all        8700
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c1nj20314b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      'P -1 '
_cod_database_code               7052767