Organogold oligomers: exploiting iClick and aurophilic cluster formation to prepare solution stable Au4 repeating units.
Yang, Xi; Wang, Shanshan; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11437–11443; doi:10.1039/c5dt00282f

data_7035211
_publ_section_title
;
 Organogold oligomers: exploiting iClick and aurophilic cluster formation
 to prepare solution stable Au4 repeating units.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11437
_journal_page_last               11443
_journal_paper_doi               10.1039/c5dt00282f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C40 H70 Au4 N6 P4'
_chemical_formula_weight         1546.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-12-02 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0309(10)
_cell_length_b                   23.5362(14)
_cell_length_c                   12.0454(7)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4828.3(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_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  0.0468
_diffrn_reflns_av_unetI/netI     0.0294
_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       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            74359
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.476
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.283
_exptl_absorpt_correction_T_max  0.8264
_exptl_absorpt_correction_T_min  0.3022
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_description       needles
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.519
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
; 
 Flack x determined using 4613 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.016(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         11069
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0435
_reflns_Friedel_coverage         0.906
_reflns_friedel_fraction_full    0.997
_reflns_friedel_fraction_max     0.998
_reflns_number_gt                10273
_reflns_number_total             11069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00282f2.cif
_cod_data_source_block           xy08
_cod_depositor_comments
'Adding full bibliography for 7035209--7035211.cif.'
_cod_database_code               7035211
_shelx_estimated_absorpt_t_min   0.110
_shelx_estimated_absorpt_t_max   0.765
_shelxl_version_number           2013-3
_shelx_res_checksum              55175