Self-association and columnar liquid crystalline phase of cationic alkyl-substituted-bipyridine benzenedithiolato gold(iii) complexes.
Ogawa, Tomohiro; Sakamoto, Misaki; Honda, Hirotaka; Matsumoto, Takeshi; Kobayashi, Atsushi; Kato, Masako; Chang, Ho-Chol; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15995–16005; doi:10.1039/c3dt51444g

data_7023547
_publ_section_title
;
 Self-association and columnar liquid crystalline phase of cationic
 alkyl-substituted-bipyridine benzenedithiolato gold(iii) complexes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15995
_journal_page_last               16005
_journal_paper_doi               10.1039/c3dt51444g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C42 H64 Au F6 N2 P S2'
_chemical_formula_sum            'C42 H64 Au F6 N2 P S2'
_chemical_formula_weight         1003.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.331(4)
_cell_angle_beta                 86.571(4)
_cell_angle_gamma                81.644(5)
_cell_formula_units_Z            6
_cell_length_a                   14.1525(19)
_cell_length_b                   17.312(2)
_cell_length_c                   28.758(4)
_cell_measurement_reflns_used    16509
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     6846.7(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47998
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.415
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3060.00
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.700
_refine_diff_density_min         -3.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1437
_refine_ls_number_reflns         29835
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0972P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2081
_reflns_number_gt                19022
_reflns_number_total             29835
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt51444g.txt
_cod_data_source_block           '__20120118_AuC13Bdt_AN_H2O'
_cod_original_cell_volume        6846.7(16)
_cod_database_code               7023547