Two-coordinate hydrido-germylenes
Terrance J. Hadlington; Benedikt Schwarze; Ekaterina I. Izgorodina; Cameron Jones; Chem.Commun. 51 (2015) 6854–; doi:10.1039/C5cc01314C

data_7116929
_publ_section_title
;
 Two-coordinate hydrido-germylenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              6854
_journal_paper_doi               10.1039/C5cc01314C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C55 H77 Ge N O4 Si'
_chemical_formula_weight         916.86
_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
_audit_update_record
;
2015-02-11 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                81.454(3)
_cell_angle_beta                 83.839(2)
_cell_angle_gamma                80.731(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9476(4)
_cell_length_b                   13.7236(4)
_cell_length_c                   16.2518(5)
_cell_measurement_temperature    123(2)
_cell_volume                     2591.21(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex X8'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26342
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.901
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9642
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+4.5937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                8386
_reflns_number_total             9642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01314c2.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116929