Synthesis of a Large-Cavity Carbazole Macrocycle for Size-Dependent Recognition
Dong, Ming; Liu, Xiu; Zhang, Zhi-Yuan; Yu, Cheng-Mao; Huo, Bochao; Li, Chunju; Chemical Communications  (2022) –; doi:10.1039/D1CC06788E

data_7129579
_publ_section_title
;
 Synthesis of a Large-Cavity Carbazole Macrocycle for Size-Dependent
 Recognition
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06788E
_journal_year                    2022
_chemical_formula_sum            'C348 H296 N12 O48'
_chemical_formula_weight         5413.95
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   65.655(6)
_cell_length_b                   65.655(6)
_cell_length_c                   18.9177(18)
_cell_measurement_reflns_used    14711
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.529
_cell_measurement_theta_min      1.353
_cell_volume                     81546(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SSRF BL17B'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77485
_diffrn_reflns_av_R_equivalents  0.2024
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       72
_diffrn_reflns_limit_k_min       -72
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            317878
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.529
_diffrn_reflns_theta_max         25.529
_diffrn_reflns_theta_min         1.353
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    0.882
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             22816
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00075(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         14654
_refine_ls_number_restraints     1014
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.1171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+300.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2802
_refine_ls_wR_factor_ref         0.2985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7630
_reflns_number_total             14654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06788e2.cif
_cod_data_source_block           zy1_syn_0m_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.

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        81546(17)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7129579
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              31758
_shelx_fab_checksum              31104