Rhenium coordination-induced conformational modulation in nitrogen-doped nanographene
Varghese, Eldhose V.; Liu, Yi-Hung; Chen, Hsing-Yin; Li, Chien-Hung; Chen, Chia-Hsiang; Chemical Science 16 (2025) 9966–9977; doi:10.1039/D5SC02827B

data_1574581
_publ_section_title
;
 Rhenium coordination-induced conformational modulation in nitrogen-doped
 nanographene
;
_journal_issue                   22
_journal_name_full               'Chemical Science'
_journal_page_first              9966
_journal_page_last               9977
_journal_paper_doi               10.1039/D5SC02827B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C91 H72 Cl N8 O3 Re'
_chemical_formula_weight         1547.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-02-11 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                83.5455(17)
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_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.791
_diffrn_reflns_theta_min         2.034
_diffrn_source                   'I-mu-S microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.236
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.721197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_crystal_colour            black
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_exptl_crystal_description       plate
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_refine_diff_density_min         -1.623
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_refine_ls_R_factor_all          0.1458
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                37502
_reflns_number_total             65624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02827b2.cif
_cod_data_source_block           ic21912_tw_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574581--1574582.cif.
;
_cod_database_code               1574581
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.738
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              4197
_shelx_fab_checksum              38264