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_7123392
_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            'C164 H136 Ag8 Cl2 N6 O8 P8'
_chemical_formula_weight         3500.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3532(8)
_cell_length_b                   27.1392(8)
_cell_length_c                   25.6913(8)
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.30
_cell_volume                     16282.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       32
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_diffrn_reflns_number            64310
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.113
_diffrn_reflns_theta_min         2.357
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             7024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_transmission_factor_max   0.717
_exptl_transmission_factor_min   0.660
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.895
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     438
_refine_ls_number_reflns         9415
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1687P)^2^+17.6366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.2011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7608
_reflns_number_total             9415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02066g2.cif
_cod_data_source_block           2b
_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_database_code               7123392
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              28407
_shelx_hkl_checksum              39320
_shelx_fab_checksum              9743