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_7705707
_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 H46 Au Cl4 N O'
_chemical_formula_weight         1027.65
_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                 100.617(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3831(4)
_cell_length_b                   23.2901(4)
_cell_length_c                   24.8211(5)
_cell_measurement_reflns_used    12278
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2270
_cell_measurement_theta_min      2.9140
_cell_volume                     8740.5(3)
_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      100(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.896
_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  0.0576
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40747
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78503
_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    1.562
_exptl_crystal_description       plate
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         7.100
_refine_diff_density_min         -3.987
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.566
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         19587
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.565
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14329
_reflns_number_total             19587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03105d2.cif
_cod_data_source_block           1C
_cod_depositor_comments
;
Adding full bibliography for 7705704--7705707.cif.

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C102 H92 Au2 Cl8 N2 O2'
_cod_original_formula_weight         2055.30
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705707
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              11218