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_4342274
_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 Br3 N3 Si, 0.5(C7 H8)'
_chemical_formula_sum            'C30.5 H40 Br3 N3 Si'
_chemical_formula_weight         716.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                111.4156(9)
_cell_formula_units_Z            2
_cell_length_a                   9.3324(7)
_cell_length_b                   9.5737(7)
_cell_length_c                   19.7142(14)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.42
_cell_measurement_theta_min      2.29
_cell_volume                     1626.4(2)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13645
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    3.781
_exptl_absorpt_correction_T_max  0.7418
_exptl_absorpt_correction_T_min  0.3879
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.31
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_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.023
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_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0328P)^2^+0.4796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                4870
_reflns_number_total             6903
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5029838_si_002.cif
_cod_data_source_block           riv1310
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342273--4342281.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30.50 H40 Br3 N3 Si'
_cod_database_code               4342274