Unravelling the formation mechanism of alkynyl protected gold clusters: a case study of phenylacetylene stabilized Au<sub>144</sub> molecules.
Ma, Xiaoshuang; Tang, Zhenghua; Qin, Lubing; Peng, Jin; Li, Ligui; Chen, Shaowei; Nanoscale 12 (2020) 2980–2986; doi:10.1039/c9nr10930g

data_1557465
_publ_section_title
;
 Unravelling the formation mechanism of alkynyl protected gold clusters: a
 case study of phenylacetylene stabilized Au<sub>144</sub> molecules.
;
_journal_issue                   5
_journal_name_full               Nanoscale
_journal_page_first              2980
_journal_page_last               2986
_journal_paper_doi               10.1039/c9nr10930g
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C32 H20'
_chemical_formula_sum            'C32 H20'
_chemical_formula_weight         404.48
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-03-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-19 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.6300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.13910(10)
_cell_length_b                   15.1547(2)
_cell_length_c                   11.9272(2)
_cell_measurement_reflns_used    2802
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.1910
_cell_measurement_theta_min      4.6980
_cell_volume                     1106.04(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -91.00  -6.00   1.00    1.00    --  -41.14 125.00-150.00   85
  2  \w   -108.00 -20.00   1.00    1.00    --  -41.14 -38.00  60.00   88
  3  \w     -4.00  23.00   1.00    1.00    --  -41.14  57.00 -60.00   27
  4  \w    -68.00 -42.00   1.00    1.00    --  -41.14  57.00 -60.00   26
  5  \w    101.00 177.00   1.00    1.00    --  106.22 125.00 -30.00   76
  6  \w    126.00 175.00   1.00    1.00    --  106.22 125.00 -90.00   49
  7  \w     33.00 105.00   1.00    1.00    --  106.22 -45.00 -90.00   72
  8  \w    110.00 137.00   1.00    1.00    --  106.22  85.00-164.00   27
  9  \w     25.00  94.00   1.00    1.00    --  106.22 -94.00  60.00   69
 10  \w     59.00 178.00   1.00    1.00    --  106.22  15.00-180.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1147057000
_diffrn_orient_matrix_UB_12      -0.0645591000
_diffrn_orient_matrix_UB_13      -0.0758090000
_diffrn_orient_matrix_UB_21      0.1972560000
_diffrn_orient_matrix_UB_22      0.0628957000
_diffrn_orient_matrix_UB_23      0.0006932000
_diffrn_orient_matrix_UB_31      0.1065797000
_diffrn_orient_matrix_UB_32      -0.0469593000
_diffrn_orient_matrix_UB_33      0.1050862000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4204
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.088
_diffrn_reflns_theta_min         4.728
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0959P)^2^+0.0891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1933
_reflns_number_total             2164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nr10930g2.cif
_cod_data_source_block           19031103
_cod_database_code               1557465
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CH
_chemical_oxdiff_usercomment     Max190311
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H007), C12(H008), C6(H009), C9(H00A), C16(H00B), C7(H00C), C8(H00D),
 C15(H00E), C14(H00F), C13(H00G)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.592