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_4514304
_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 Cl F9 O3 P'
_chemical_formula_weight         560.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_audit_update_record
;
2017-03-06 # Formatted by publCIF

;
_cell_angle_alpha                86.4062(13)
_cell_angle_beta                 89.5645(13)
_cell_angle_gamma                84.3179(14)
_cell_formula_units_Z            8
_cell_length_a                   11.1897(9)
_cell_length_b                   13.3772(12)
_cell_length_c                   18.9706(16)
_cell_measurement_reflns_used    9456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     2820.1(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0899
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66233
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.817
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.843
_exptl_absorpt_correction_T_max  0.8101
_exptl_absorpt_correction_T_min  0.6212
_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    2.640
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.047
_refine_diff_density_max         2.927
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+5.3927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11549
_reflns_number_total             12906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b12465_si_004.cif
_cod_data_source_block           will1
_cod_depositor_comments
;

2020-08-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C24 H24 Au4 Cl4 F36 O12 P4'
_cod_original_formula_weight         2241.98
_cod_original_formula_units_Z            2
_cod_database_code               4514304
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.277
_shelx_estimated_absorpt_t_max   0.630
_shelx_res_checksum              27063
_shelx_hkl_checksum              44304