Novel derivatives of hypervalent germanium: synthesis, structure, and stability
Lermontova, El'mira Kh.; Huan, MengMeng; Churakov, Andrei V.; Howard, Judith A. K.; Zabalov, Maxim V.; Karlov, Sergey S.; Zaitseva, Galina S.; Dalton Transactions  (2009) 4695–4702; doi:10.1039/b901885a

data_7001452
_publ_section_title
;
 Novel derivatives of hypervalent germanium: synthesis, structure, and
 stability
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4695
_journal_page_last               4702
_journal_paper_doi               10.1039/b901885a
_journal_year                    2009
_chemical_formula_moiety         'C23 H15 Br2 F10 Ge N3, 0.25 (C7 H8)'
_chemical_formula_sum            'C24.75 H17 Br2 F10 Ge N3'
_chemical_formula_weight         778.82
_chemical_name_systematic
;
?
;
_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                83.2410(10)
_cell_angle_beta                 80.1600(10)
_cell_angle_gamma                87.9790(10)
_cell_formula_units_Z            4
_cell_length_a                   7.7668(5)
_cell_length_b                   16.6310(10)
_cell_length_c                   20.6711(12)
_cell_measurement_reflns_used    3172
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.720
_cell_measurement_theta_min      2.560
_cell_volume                     2612.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15498
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.326
_exptl_absorpt_correction_T_max  0.8128
_exptl_absorpt_correction_T_min  0.4783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         9391
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                7238
_reflns_number_total             9391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b901885a.txt
_cod_data_source_block           4
_cod_database_code               7001452