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_4342278
_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         'C56 H78 N6 O Si2'
_chemical_formula_sum            'C56 H78 N6 O Si2'
_chemical_formula_weight         907.42
_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
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_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1444(2)
_cell_length_b                   21.8298(3)
_cell_length_c                   20.3141(3)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.32
_cell_measurement_theta_min      2.98
_cell_volume                     5369.24(14)
_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'
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_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36037
_diffrn_reflns_theta_full        71.54
_diffrn_reflns_theta_max         71.54
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.9241
_exptl_absorpt_correction_T_min  0.7715
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.30
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_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.372
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_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         10277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0499P)^2^+1.6377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                8416
_reflns_number_total             10277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5029838_si_002.cif
_cod_data_source_block           riv1350
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_database_code               4342278