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_1574582
_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            'C98 H88 Cl3 N8 O3 Re'
_chemical_formula_weight         1718.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 102.6239(14)
_cell_angle_gamma                90
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_cell_length_a                   24.5780(7)
_cell_length_b                   35.7337(9)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.92
_cell_measurement_theta_min      2.22
_cell_volume                     18350.2(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_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)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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_av_R_equivalents  0.1162
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       42
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.243
_diffrn_reflns_theta_min         2.219
_diffrn_source                   'I-mu-S microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8212
_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
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.020
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_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.054
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         17365
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+85.3162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12037
_reflns_number_total             17365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02827b2.cif
_cod_data_source_block           ic22236_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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1574582
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              64178
_shelx_fab_checksum              28100