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_7233490
_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         'C22 H32 Au1 N1 O1'
_chemical_formula_sum            'C22 H32 Au N O'
_chemical_formula_weight         523.45
_chemical_name_systematic        1d
_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             2012-08-17T00:59:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.298(10)
_cell_angle_beta                 77.979(13)
_cell_angle_gamma                87.684(13)
_cell_formula_units_Z            2
_cell_length_a                   8.9221(16)
_cell_length_b                   9.6174(11)
_cell_length_c                   13.6118(19)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.04
_cell_measurement_theta_min      9.33
_cell_volume                     1109.8(3)
_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) and VESTA
(Momma & Izumi, 2008)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4910
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        7.37
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.502
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.00102(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4049
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.132
_reflns_number_gt                2566
_reflns_number_total             4049
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1000004.cif
_cod_data_source_block           PCOD1000004
_cod_original_formula_sum        'C22 H32 Au1 N1 O1'
_cod_database_code               7233490