Facile modulation of optical properties of octagold clusters through the control of ligand-mediated interactions.
Iwasaki, Mitsuhiro; Kobayashi, Naoki; Shichibu, Yukatsu; Konishi, Katsuaki; Physical chemistry chemical physics : PCCP 18 (2016) 19433–19439; doi:10.1039/c6cp03129c

data_7225758
_publ_section_title
;
 Facile modulation of optical properties of octagold clusters through the
 control of ligand-mediated interactions.
;
_journal_issue                   28
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19433
_journal_page_last               19439
_journal_paper_doi               10.1039/c6cp03129c
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C120 H120 Au8 N4 O8 P8 S2'
_chemical_formula_weight         3633.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1469(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4715(11)
_cell_length_b                   20.1344(15)
_cell_length_c                   20.7470(16)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.3898
_cell_measurement_theta_min      2.2263
_cell_volume                     5984.1(8)
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker SMART APEXII'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHELL V6.3.1 (BruekrAXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28224
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.42
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    9.964
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         5.099
_refine_diff_density_min         -2.924
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         10522
_refine_ls_number_restraints     746
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0748P)^2^+159.1864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                8451
_reflns_number_total             10522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp03129c2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7225758--7225759.cif.'
_cod_database_code               7225758