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_1544976
_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_sum            'C40 H71.5 Cl2 Ga N3 O1.75 Si2'
_chemical_formula_weight         819.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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'
_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                 117.5323(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2392(2)
_cell_length_b                   36.3301(7)
_cell_length_c                   11.9340(2)
_cell_measurement_reflns_used    9234
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.78
_cell_measurement_theta_min      4.75
_cell_volume                     4705.51(14)
_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    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0171
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33450
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.108
_diffrn_reflns_theta_min         2.432
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  0.7298
_exptl_absorpt_correction_T_min  0.5798
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         9547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+3.1744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9244
_reflns_number_total             9547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04595b2.cif
_cod_data_source_block           riv15jg_IPrGaCl2NTMS2_cmpd_4
_cod_depositor_comments
'Adding full bibliography for 1544973--1544977.cif.'
_cod_original_formula_sum        'C40 H71.50 Cl2 Ga N3 O1.75 Si2'
_cod_database_code               1544976
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.649
_shelx_res_checksum              19558
_shelx_fab_checksum              31796