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_4514306
_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 H6 Au F9 I O3 P'
_chemical_formula_weight         651.94
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-06 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 99.527(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7653(10)
_cell_length_b                   21.4245(13)
_cell_length_c                   8.3690(5)
_cell_measurement_reflns_used    9042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     2964.6(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0867
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            62694
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         1.556
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.217
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_correction_T_min  0.2095
_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    2.921
_exptl_crystal_description       needle
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.363
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6802
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+54.2029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6326
_reflns_number_total             6802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b12465_si_006.cif
_cod_data_source_block           will3
_cod_database_code               4514306
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.108
_shelx_estimated_absorpt_t_max   0.711
_shelx_res_checksum              30553
_shelx_hkl_checksum              14661