N-Heterocyclic carbene and cyclic (alkyl)(amino)carbene adducts of gallium hydrides, gallium chlorides and gallium hydrochlorides.
Hock, Andreas; Werner, Luis; Luz, Christian; Radius, Udo; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11108–11119; doi:10.1039/d0dt02070b

data_7704895
_publ_section_title
;
 N-Heterocyclic carbene and cyclic (alkyl)(amino)carbene adducts of
 gallium hydrides, gallium chlorides and gallium hydrochlorides.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11108
_journal_page_last               11119
_journal_paper_doi               10.1039/d0dt02070b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C27 H46 Ga N3'
_chemical_formula_sum            'C27 H46 Ga N3'
_chemical_formula_weight         482.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.595(2)
_cell_angle_beta                 93.0210(10)
_cell_angle_gamma                91.580(2)
_cell_formula_units_Z            4
_cell_length_a                   9.3195(2)
_cell_length_b                   15.9016(3)
_cell_length_c                   18.0954(3)
_cell_measurement_reflns_used    30734
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0490
_cell_measurement_theta_min      2.5070
_cell_volume                     2630.37(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52298
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_min         2.488
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019), Numerical absorption correction based on gaussian integration overa multifaceted crystal modelEmpirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0633P)^2^+1.2501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9118
_reflns_number_total             9987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02070b2.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
;
Adding full bibliography for 7704887--7704897.cif.

2024-11-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H92 Ga2 N6'
_cod_original_formula_weight         964.77
_cod_original_formula_moiety         'C54 H92 Ga2 N6'
_cod_original_formula_units_Z            2
_cod_database_code               7704895
_shelxl_version_number           2014/6
_shelx_res_checksum              85414