How elastically flexible can molecular crystals be? - a new record.
Zhou, Zhengzheng; Joshi, Vikram Chandrashekhar; Guo, Yiwang; Xiang, Tianyi; Wang, Zijian; Sun, Changquan Calvin; Chemical science 16 (2025) 5797–5802; doi:10.1039/d5sc01260k

data_1574201
_publ_section_title
;
 How elastically flexible can molecular crystals be? - a new record.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              5797
_journal_page_last               5802
_journal_paper_doi               10.1039/d5sc01260k
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C17 H14 F3 N3 O2 S'
_chemical_formula_sum            'C17 H14 F3 N3 O2 S'
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_chemical_name_common            'Celecoxib form I'
_chemical_name_systematic
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
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_audit_update_record
;
2024-03-25 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                101.872(3)
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
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_computing_molecular_graphics
'SHELXLE, Huschle, C. B. et al. J. Apps. Cryst. 44, (2011), 1281-1284.'
_computing_publication_material
'SHELXLE, Huschle, C. B. et al. J. Apps. Cryst. 44, (2011), 1281-1284.'
_computing_structure_refinement
'SHELXT, Sheldrick, G.M. Acta Cryst. (2015) A71, 3-8'
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'SHELXT, Sheldrick, G.M. Acta Cryst. (2015) A71, 3-8'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon-III CPAD'
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   micro-focus
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_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, Krause, L. et al. J. Apple. Cryst. (2015), 48, 3-10'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       Needle
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_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
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_exptl_transmission_factor_min   0.6452
_refine_diff_density_max         0.305
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0315P)^2^+2.2328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7024
_reflns_number_total             9243
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01260k3.cif
_cod_data_source_block           22169_c_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct' was changed
to 'direct' 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 1574201.cif.
;
_cod_original_cell_volume        2540.5(9)
_cod_database_code               1574201
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              87319