Group 1 and 2 cyclic (alkyl)(amino)carbene complexes.
Turner, Zoë R; Buffet, Jean-Charles; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12985–12989; doi:10.1039/c5dt02270c

data_7035546
_publ_section_title
;
 Group 1 and 2 cyclic (alkyl)(amino)carbene complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12985
_journal_page_last               12989
_journal_paper_doi               10.1039/c5dt02270c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C36 H75 Ba N3 O Si4'
_chemical_formula_sum            'C36 H75 Ba N3 O Si4'
_chemical_formula_weight         815.69
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
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2015-04-17 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 93.982(2)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.9437
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_molecular_graphics
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ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution
;
Sir-92. Altomare, A.; Cascarano, G.; Giacovazzo, C.;
 Guagliardi, A. J. Appl. Cryst. 1994, 27, 435.
;
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.980
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_diffrn_reflns_number            22748
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.134
_diffrn_reflns_theta_min         3.256
_exptl_absorpt_coefficient_mu    7.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76166
_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.859
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_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         9620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+4.1976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8301
_reflns_number_total             9620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02270c2.cif
_cod_data_source_block           026ZRT15
_cod_depositor_comments
'Adding full bibliography for 7035544--7035548.cif.'
_cod_database_code               7035546
_shelx_estimated_absorpt_t_min   0.432
_shelx_estimated_absorpt_t_max   0.617
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