Dinuclear organogold(i) complexes bearing uracil moieties: chirality of Au(i)‒Au(i) axis and self-assembly
Sakamoto, Yuki; Moriuchi, Toshiyuki; Hirao, Toshikazu; CrystEngComm 17 (2015) 3460–; doi:10.1039/C5CE00221D

data_7220091
_publ_section_title
;
 Dinuclear organogold(i) complexes bearing uracil moieties: chirality of
 Au(i)--Au(i) axis and self-assembly
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3460
_journal_paper_doi               10.1039/C5CE00221D
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C73 H71 Au2 Cl3 N4 O4 P2'
_chemical_formula_sum            'C73 H71 Au2 Cl3 N4 O4 P2'
_chemical_formula_weight         1630.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2014-11-14 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.0678(16)
_cell_length_b                   23.228(4)
_cell_length_c                   27.246(4)
_cell_measurement_reflns_used    25440
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.99
_cell_volume                     7004.5(19)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.000
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            53044
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.490
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.991
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.409
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3232.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.24
_refine_diff_density_min         -2.40
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6712 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.069(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     801
_refine_ls_number_reflns         15240
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1087P)^2^+61.4397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                12416
_reflns_number_total             15240
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5ce00221d1.cif
_cod_data_source_block           RBINAPAuU6
_cod_depositor_comments
'Adding full bibliography for 7220091--7220093.cif.'
_cod_original_cell_volume        7004.5(18)
_cod_database_code               7220091