Synthesis, X-ray Structure, and Properties of the Singly Bonded C60Dimer Having Diethoxyphosphorylmethyl Groups Utilizing the Chemistry of C602-
Cheng, Fuyong; Murata, Yasujiro; Komatsu, Koichi; Organic Letters 4 (2002) 2541–; doi:10.1021/ol026281s

data_1507474
_publ_section_title
;
 Synthesis, X-ray Structure, and Properties of the Singly Bonded C60Dimer
 Having Diethoxyphosphorylmethyl Groups Utilizing the Chemistry of C602-
;
_journal_issue                   15
_journal_name_full               'Organic Letters'
_journal_page_first              2541
_journal_paper_doi               10.1021/ol026281s
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C134 H28 Cl12 O6 P2'
_chemical_formula_weight         2220.90
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.230(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.810(3)
_cell_length_b                   15.450(2)
_cell_length_c                   28.723(4)
_cell_measurement_temperature    100(2)
_cell_volume                     8623(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            60269
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_type   'Empirical (SADABS)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.125
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2545
_refine_ls_number_reflns         19734
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2822
_reflns_number_gt                12704
_reflns_number_total             19734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol026281s_s2.cif
_cod_data_source_block           4cheng
_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        8622(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1507474