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_7035548
_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         'C69 H105 K N3, C18 H54 N3 Si6 Sr'
_chemical_formula_sum            'C87 H159 K N6 Si6 Sr'
_chemical_formula_weight         1584.45
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-04-17 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.6446(6)
_cell_length_b                   20.6446(6)
_cell_length_c                   20.1037(8)
_cell_measurement_reflns_used    10764
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5236
_cell_measurement_theta_min      3.1740
_cell_volume                     7420.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
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.
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5035
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28852
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_min         3.180
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_description       rod
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 3417 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0116(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         8920
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+2.9470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.827
_reflns_number_gt                7984
_reflns_number_total             8920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02270c2.cif
_cod_data_source_block           023ZRT15
_cod_depositor_comments
'Adding full bibliography for 7035544--7035548.cif.'
_cod_original_cell_volume        7420.3(5)
_cod_database_code               7035548
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.945
_shelxl_version_number           2014-3
_shelx_res_checksum              91018