Reactions of Germenes with Somepara-Quinones: Formation of a Tricyclic Compound from 1,4-Benzoquinone Undergoing an Unexpected Rearrangement†
Ghereg, Dumitru; André, Erwan; Ech-Cherif El Kettani, Sakina; Saffon, Nathalie; Lazraq, Mohamed; Ranaivonjatovo, Henri; Gornitzka, Heinz; Miqueu, Karinne; Sotiropoulos, Jean-Marc; Escudié, Jean; Organometallics 29 (2010) 4849–; doi:10.1021/om100113c

data_4065752
_publ_section_title
;
 Reactions of Germenes with Somepara-Quinones: Formation of a Tricyclic
 Compound from 1,4-Benzoquinone Undergoing an Unexpected
 Rearrangement&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4849
_journal_paper_doi               10.1021/om100113c
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C78 H70 Cl6 Ge2 O2'
_chemical_formula_weight         1397.22
_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                67.051(3)
_cell_angle_beta                 89.171(3)
_cell_angle_gamma                85.840(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0136(17)
_cell_length_b                   16.376(3)
_cell_length_c                   20.416(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3381.4(10)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15047
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         5.10
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.315374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         9549
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+2.1269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                6563
_reflns_number_total             9549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100113c_si_002.cif
_cod_data_source_block           2a
_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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3381.6(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065752