Photoluminescent properties of liquid crystalline gold(I) isocyanide complexes with a rod-like molecular structure
Kaori Fujisawa; Naoya Kawakami; Yusuke Onishi; Yuichi Izumi; Sho Tamai; Nana Sugimoto; Osamu Tsutsumi; Journal of Materials Chemistry C 1 (2013) 5359–5366; doi:10.1039/C3TC31105H

data_7233489
_publ_section_title
;
 Photoluminescent properties of liquid crystalline gold(I) isocyanide
 complexes with a rod-like molecular structure
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5359
_journal_page_last               5366
_journal_paper_doi               10.1039/C3TC31105H
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C21 H30 Au1 N1 O1'
_chemical_formula_sum            'C21 H30 Au N O'
_chemical_formula_weight         509.43
_chemical_name_systematic        1c
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_creation_date             2012-08-17T00:01:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.711(13)
_cell_angle_beta                 90.313(11)
_cell_angle_gamma                97.749(11)
_cell_formula_units_Z            2
_cell_length_a                   7.4166(8)
_cell_length_b                   9.7574(17)
_cell_length_c                   14.4580(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.24
_cell_measurement_theta_min      9.38
_cell_volume                     1036.6(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
;
CrystalStructure (Molecular Structure Corporation & Rigaku, 2001)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4505
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0.84
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    13.367
_exptl_absorpt_correction_T_max  0.4144
_exptl_absorpt_correction_T_min  0.0303
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0121(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+1.9676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3648
_reflns_number_total             3768
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_formula_sum        'C21 H30 Au1 N1 O1'
_cod_database_code               7233489