Germaester Complexes with a Ge(E)Ot-Bu Moiety (E = S or Se)
Siwatch, Rahul Kumar; Nagendran, Selvarajan; Organometallics 31 (2012) 3389–; doi:10.1021/om300173s

data_4078165
_publ_section_title
;
 Germaester Complexes with a Ge(E)Ot-Bu Moiety (E = S or Se)
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              3389
_journal_paper_doi               10.1021/om300173s
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C19 H32 Ge N2 O S'
_chemical_formula_sum            'C19 H32 Ge N2 O S'
_chemical_formula_weight         409.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.605(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.432(3)
_cell_length_b                   9.732(2)
_cell_length_c                   15.683(4)
_cell_measurement_reflns_used    2763
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.82
_cell_volume                     2087.6(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area 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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11233
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864.0
_exptl_crystal_size_max          0.566
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.153
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0823P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                2540
_reflns_number_total             3680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300173s_si_001.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4078165