Contrasting reactivities of silicon and germanium complexes supported by an N-heterocyclic guanidine ligand.
Lui, Melanie W.; Merten, Christian; Ferguson, Michael J.; McDonald, Robert; Xu, Yunjie; Rivard, Eric; Inorganic chemistry 54 (2015) 2040–2049; doi:10.1021/ic5029838

data_4342279
_publ_section_title
;
 Contrasting reactivities of silicon and germanium complexes supported by
 an N-heterocyclic guanidine ligand.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2040
_journal_page_last               2049
_journal_paper_doi               10.1021/ic5029838
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C27 H36 Cl3 Ge N3, 0.5(C7 H8)'
_chemical_formula_sum            'C30.5 H40 Cl3 Ge N3'
_chemical_formula_weight         627.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                89.2845(4)
_cell_angle_beta                 84.2790(4)
_cell_angle_gamma                69.4191(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3618(3)
_cell_length_b                   9.4782(3)
_cell_length_c                   19.3727(7)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.30
_cell_volume                     1600.80(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0099
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14548
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         1.057
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_correction_T_min  0.7200
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.4952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6953
_reflns_number_total             7497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5029838_si_002.cif
_cod_data_source_block           riv1449
_cod_depositor_comments
'Adding full bibliography for 4342273--4342281.cif.'
_cod_original_formula_sum        'C30.50 H40 Cl3 Ge N3'
_cod_database_code               4342279
_shelx_estimated_absorpt_t_min   0.673
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-4
_shelx_res_checksum              74937
_shelx_hkl_checksum              44704