Halide Effects on the Sublimation Temperature of X-Au-L Complexes: Implications for Their Use as Precursors in Vapor Phase Deposition Methods.
Carden, Will G.; Pedziwiatr, Jakub; Abboud, Khalil A.; McElwee-White, Lisa; ACS applied materials & interfaces 9 (2017) 40998–41005; doi:10.1021/acsami.7b12465

data_4514307
_publ_section_title
;
 Halide Effects on the Sublimation Temperature of X-Au-L Complexes:
 Implications for Their Use as Precursors in Vapor Phase Deposition
 Methods.
;
_journal_issue                   46
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              40998
_journal_page_last               41005
_journal_paper_doi               10.1021/acsami.7b12465
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C6 H18 Au I N3 P'
_chemical_formula_weight         487.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-10 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0773(10)
_cell_length_b                   11.4116(8)
_cell_length_c                   7.5983(5)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1307.33(15)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21615
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_min         2.702
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.701
_exptl_absorpt_correction_T_max  0.7741
_exptl_absorpt_correction_T_min  0.3708
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.021
_refine_diff_density_max         2.104
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.4180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1622
_reflns_number_total             1725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b12465_si_003.cif
_cod_data_source_block           will5
_cod_database_code               4514307
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.762
_shelx_res_checksum              76535
_shelx_hkl_checksum              23595