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_1544977
_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         'C21 H26 Ga N5, 0.5(C7 H8)'
_chemical_formula_sum            'C24.5 H30 Ga N5'
_chemical_formula_weight         464.25
_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   mixed
_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                 95.0657(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7477(5)
_cell_length_b                   8.4344(2)
_cell_length_c                   15.3559(4)
_cell_measurement_reflns_used    5294
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.05
_cell_measurement_theta_min      4.74
_cell_volume                     2418.68(11)
_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 0.972
_diffrn_measured_fraction_theta_max 0.971
_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  0.0706
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15845
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.991
_diffrn_reflns_theta_min         2.366
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.7737
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       plate
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+2.9865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3400
_reflns_number_total             4451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04595b2.cif
_cod_data_source_block           riv15g1_IMesGaH2N3_cmpd_1
_cod_depositor_comments
'Adding full bibliography for 1544973--1544977.cif.'
_cod_original_formula_sum        'C24.50 H30 Ga N5'
_cod_database_code               1544977
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              3731