Rational synthesis of normal, abnormal and anionic NHC‒gallium alkyl complexes: structural, stability and isomerization insights
Uzelac, Marina; Hernán-Gómez, Alberto; Armstrong, David R.; Kennedy, Alan R.; Hevia, Eva; Chem. Sci. 6 (2015) 5719–; doi:10.1039/C5SC02086G

data_1520745
_publ_section_title
;
 Rational synthesis of normal, abnormal and anionic NHC--gallium alkyl
 complexes: structural, stability and isomerization insights
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5719
_journal_paper_doi               10.1039/C5SC02086G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C40 H71 Ga N2 Si3'
_chemical_formula_sum            'C40 H71 Ga N2 Si3'
_chemical_formula_weight         733.97
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_update_record
;
2015-06-08 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.951(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8907(5)
_cell_length_b                   11.0318(2)
_cell_length_c                   20.6366(4)
_cell_measurement_reflns_used    16438
_cell_measurement_temperature    123(2)
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_cell_volume                     4402.3(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focused sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       24
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41051
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.120
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_exptl_absorpt_coefficient_mu    1.825
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_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_number_reflns         8683
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.064
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1728P)^2^+4.4338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.2603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7710
_reflns_number_total             8683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc02086g1.cif
_cod_data_source_block           mu341c
_cod_depositor_comments
'Adding full bibliography for 1520741--1520746.cif.'
_cod_original_cell_volume        4402.27(19)
_cod_database_code               1520745
_reflns_friedel_fraction
;
 is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_shelxl_version_number           2013-3
_shelx_res_checksum              22343