Reactivity of Germene Mes2GeCR2with Cumulative Unsaturation-Containing Compounds: Synthesis of New Germanium Heterocycles
Ech-Cherif El Kettani, Sakina; Lazraq, Mohamed; Ranaivonjatovo, Henri; Escudié, Jean; Couret, Claude; Gornitzka, Heinz; Atmani, Aziz; Organometallics 24 (2005) 5364–; doi:10.1021/om0504607

data_4076025
_publ_section_title
;
 Reactivity of Germene Mes2GeCR2with Cumulative Unsaturation-Containing
 Compounds:&#x00A0; Synthesis of New Germanium Heterocycles
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5364
_journal_paper_doi               10.1021/om0504607
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C50 H55 Ge2 N O'
_chemical_formula_weight         831.14
_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                95.898(17)
_cell_angle_beta                 97.581(13)
_cell_angle_gamma                91.707(12)
_cell_formula_units_Z            2
_cell_length_a                   9.059(5)
_cell_length_b                   11.760(6)
_cell_length_c                   19.624(9)
_cell_measurement_reflns_used    767
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.788
_cell_measurement_theta_min      2.601
_cell_volume                     2059.4(18)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6949
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.248507
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'TWINABS (Bruker-AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6949
_refine_ls_number_restraints     477
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0783
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2884
_reflns_number_gt                4692
_reflns_number_total             6949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0504607si20050607_051408.cif
_cod_data_source_block           19
_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_cell_volume        2059.3(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076025