Reactivity studies of a corrole germanium hydride complex with aldehydes, olefins and alkyl halides
Huayi Fang; Zhen Ling; Penelope J. Brothers; Xuefeng Fu; Chem.Commun. 47 (2011) 11677–; doi:10.1039/c1cc15076f

data_7106981
_publ_section_title
;
 Reactivity studies of a corrole germanium hydride complex with aldehydes,
 olefins and alkyl halides
;
_journal_name_full               Chem.Commun.
_journal_page_first              11677
_journal_paper_doi               10.1039/c1cc15076f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C41 H15 F15 Ge N4 O2'
_chemical_formula_sum            'C41 H15 F15 Ge N4 O2'
_chemical_formula_weight         953.16
_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                105.640(5)
_cell_angle_beta                 96.460(7)
_cell_angle_gamma                100.770(7)
_cell_formula_units_Z            4
_cell_length_a                   8.5832(15)
_cell_length_b                   19.679(4)
_cell_length_c                   25.475(5)
_cell_measurement_reflns_used    489
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     4009.8(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 200)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39408
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.9022
_exptl_absorpt_correction_T_min  0.8654
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.625
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         14587
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1406P)^2^+9.9634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2585
_refine_ls_wR_factor_ref         0.2669
_reflns_number_gt                12925
_reflns_number_total             14587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15076f.txt
_cod_data_source_block           (TPFC)Ge-CH2CH2COOCH3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106981