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_7225759
_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            'C121 H122 Au8 B2 Cl4 F8 N2 O P8 S2'
_chemical_formula_weight         3823.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.277(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.432(6)
_cell_length_b                   17.913(3)
_cell_length_c                   24.121(4)
_cell_measurement_reflns_used    3582
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.20
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_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0711
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_diffrn_reflns_limit_h_max       36
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24289
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    8.531
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.22
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.799
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_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.260
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         12217
_refine_ls_number_restraints     1001
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0659
_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^)+(0.1081P)^2^+0.5072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                7689
_reflns_number_total             12217
_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_original_cell_volume        14115.(4)
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