Silver(I) Nanoclusters of Carbazole-1,8-Bis(acetylide): from Visible to Near-infrared Emission
Zhang, Xu; Wang, Jin-Yun; Huang, Ya-Zi; Yang, Ming; Chen, Zhong-Ning; Chemical Communications  (2019) –; doi:10.1039/C9CC02066G

data_7123395
_publ_section_title
;
 Silver(I) Nanoclusters of Carbazole-1,8-Bis(acetylide): from Visible to
 Near-infrared Emission
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02066G
_journal_year                    2019
_chemical_formula_sum            'C260 H228 Ag16 Cl2 N10 O8 P8'
_chemical_formula_weight         5665.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-11 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.94(3)
_cell_angle_beta                 90.19(3)
_cell_angle_gamma                94.68(3)
_cell_formula_units_Z            4
_cell_length_a                   20.418(4)
_cell_length_b                   32.912(7)
_cell_length_c                   44.298(9)
_cell_measurement_reflns_used    257533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.880
_cell_measurement_theta_min      1.164
_cell_volume                     28657(11)
_computing_cell_refinement       HKL3000
_computing_data_collection       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82634
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.870
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_number            91360
_diffrn_reflns_point_group_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        29.723
_diffrn_reflns_theta_max         29.880
_diffrn_reflns_theta_min         1.164
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       Needle
_exptl_crystal_F_000             11312
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.868
_exptl_transmission_factor_min   0.820
_platon_squeeze_details
;
The unit cell contains highly disordered solvent molecules and counter anions
which have been treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         4.875
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.00102(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     5318
_refine_ls_number_reflns         91360
_refine_ls_number_restraints     654
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.1155
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1860P)^2^+300.5486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3175
_refine_ls_wR_factor_ref         0.3225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                80138
_reflns_number_total             91360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02066g2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        28656(11)
_cod_database_code               7123395
_shelx_shelxl_version_number     2016/6
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              50463
_shelx_hkl_checksum              16386