Azido- and amido-substituted gallium hydrides supported by N-heterocyclic carbenes.
Swarnakar, Anindya K.; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1406–1412; doi:10.1039/c6dt04595b

data_1544973
_publ_section_title
;
 Azido- and amido-substituted gallium hydrides supported by N-heterocyclic
 carbenes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1406
_journal_page_last               1412
_journal_paper_doi               10.1039/c6dt04595b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C34 H54 Cl F3 Ga N3 O3 S Si2'
_chemical_formula_sum            'C34 H54 Cl F3 Ga N3 O3 S Si2'
_chemical_formula_weight         803.21
_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'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-28 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6950(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1905(2)
_cell_length_b                   22.5860(4)
_cell_length_c                   16.2428(3)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.86
_cell_measurement_theta_min      3.91
_cell_volume                     4103.55(13)
_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'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26507
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.076
_diffrn_reflns_theta_min         3.352
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8220
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+6.2812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6507
_reflns_number_total             8220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04595b2.cif
_cod_data_source_block           riv1612_IPrGaClOTfNTMS2_cmpd_5
_cod_depositor_comments
'Adding full bibliography for 1544973--1544977.cif.'
_cod_database_code               1544973
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.538
_shelx_estimated_absorpt_t_max   0.667
_shelx_res_checksum              18718