An isolable o-quinodimethane and its fixation of molecular oxygen to give an endoperoxide.
Ghereg, Dumitru; Ech-Cherif El Kettani, Sakina; Lazraq, Mohamed; Ranaivonjatovo, Henri; Schoeller, Wolfgang W; Escudié, Jean; Gornitzka, Heinz; Chemical communications (Cambridge, England) 34 (2009) 4821–4823; doi:10.1039/b910001f

data_7104674
_publ_section_title
;
 An isolable o-quinodimethane and its fixation of molecular oxygen to
 give an endoperoxide.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4821
_journal_page_last               4823
_journal_paper_doi               10.1039/b910001f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C78 H81 Ge2 O5.5'
_chemical_formula_weight         1251.61
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.1490(10)
_cell_angle_beta                 83.0260(10)
_cell_angle_gamma                81.4140(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8547(6)
_cell_length_b                   14.9574(9)
_cell_length_c                   23.1368(15)
_cell_measurement_reflns_used    3511
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.001
_cell_measurement_theta_min      2.361
_cell_volume                     3181.5(3)
_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      133(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker CCD 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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.1337
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18888
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.467544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         12781
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                7253
_reflns_number_total             12781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910001f.txt
_cod_data_source_block           4
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C78 H81 Ge2 O5.50'
_cod_database_code               7104674