Group 13 β-Ketoiminate Compounds: Gallium Hydride Derivatives As Molecular Precursors to Thin Films of Ga2O3
David Pugh; Peter Marchand; Ivan P. Parkin; Claire J. Carmalt; Inorganic Chemistry 51 (2012) 6385–6395; doi:10.1021/ic3006794

data_4329387
_publ_contact_author             'Claire J. Carmalt'
_publ_contact_author_address
;
Materials Chemistry Centre
University College London
20 Gordon Street
London
WC1H 0AJ
United Kingdom
;
_publ_contact_author_email       c.j.carmalt@ucl.ac.uk
_publ_section_title
;
 Group 13 \b-Ketoiminate Compounds: Gallium Hydride Derivatives As
 Molecular Precursors to Thin Films of Ga2O3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6385
_journal_page_last               6395
_journal_paper_doi               10.1021/ic3006794
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C13 H20 Cl Ga N2 O2'
_chemical_formula_sum            'C13 H20 Cl Ga N2 O2'
_chemical_formula_weight         341.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.534(2)
_cell_angle_beta                 75.996(2)
_cell_angle_gamma                77.103(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4177(9)
_cell_length_b                   8.6862(11)
_cell_length_c                   12.4715(15)
_cell_measurement_reflns_used    4616
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.49
_cell_volume                     733.82(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_T_max  0.6839
_exptl_absorpt_correction_T_min  0.4262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.2550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                2953
_reflns_number_total             3152
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic3006794_si_002_4.cif
_cod_data_source_block           Compound_6
_cod_database_code               4329387