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_7123394
_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            'C414 H360 Ag29 Cl N16 O4 P12'
_chemical_formula_weight         9158.48
_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                69.16(3)
_cell_angle_beta                 78.44(3)
_cell_angle_gamma                84.54(3)
_cell_formula_units_Z            2
_cell_length_a                   22.522(5)
_cell_length_b                   27.590(6)
_cell_length_c                   37.588(8)
_cell_measurement_reflns_used    355373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.863
_cell_measurement_theta_min      2.152
_cell_volume                     21378(9)
_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 0.951
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.62285
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_number            92508
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        21.945
_diffrn_reflns_theta_max         23.863
_diffrn_reflns_theta_min         0.809
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       Needle
_exptl_crystal_F_000             9096
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The unit cell contains highly disordered CH2Cl2 molecules which have been treated as 
a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         3.516
_refine_diff_density_min         -2.096
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4302
_refine_ls_number_reflns         92508
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1322P)^2^+114.8840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                77572
_reflns_number_total             92508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02066g2.cif
_cod_data_source_block           4
_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        21379(9)
_cod_database_code               7123394
_shelx_shelxl_version_number     2016/6
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              83703
_shelx_hkl_checksum              62998