A polymorphic pentiptycene-containing gold(I) isocyanide complex: solvent- and conformation-dependent supramolecular luminescence.
Hsu, Ying-Feng; Chen, Ssu-Ying; Maity, Subhendu; Liu, Yi-Hung; Peng, Shie-Ming; Yang, Jye-Shane; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15602–15606; doi:10.1039/d0dt03105d

data_7705705
_publ_section_title
;
 A polymorphic pentiptycene-containing gold(I) isocyanide complex:
 solvent- and conformation-dependent supramolecular luminescence.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15602
_journal_page_last               15606
_journal_paper_doi               10.1039/d0dt03105d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C51 H42 Au Cl3 N O'
_chemical_formula_weight         988.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.027(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8776(3)
_cell_length_b                   39.0337(7)
_cell_length_c                   9.4164(2)
_cell_measurement_reflns_used    7427
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6280
_cell_measurement_theta_min      3.4200
_cell_volume                     4253.34(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.048
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       plate
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.737
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9290
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+11.9784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7248
_reflns_number_total             9290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03105d2.cif
_cod_data_source_block           1BG
_cod_depositor_comments
'Adding full bibliography for 7705704--7705707.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705705
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              84004