Probing the distinct nanomechanical behaviour of a new co-crystal and a known solvate of 5-fluoroisatin and identification of a new polymorph
Mondal, Pradip Kumar; Bhandary, Subhrajyoti; Javoor, Manjunath G.; Cleetus, Annie; Mangalampalli, S. R. N. Kiran; Ramamurty, Upadrasta; Chopra, Deepak; CrystEngComm 22 (2020) 2566–2572; doi:10.1039/C9CE01659G

data_7240005
_publ_section_title
;
 Probing the distinct nanomechanical behaviour of a new co-crystal and a
 known solvate of 5-fluoroisatin and identification of a new polymorph
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2566
_journal_page_last               2572
_journal_paper_doi               10.1039/C9CE01659G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C10 H10 F N O3 S'
_chemical_formula_weight         243.25
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-10 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                91.177(2)
_cell_angle_beta                 117.067(2)
_cell_angle_gamma                97.410(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2627(6)
_cell_length_b                   8.3350(6)
_cell_length_c                   8.7473(6)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.11
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_cell_volume                     529.82(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         29.125
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_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       rod
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0379P)^2^+0.2145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2572
_reflns_number_total             2844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01659g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;Adding full bibliography for 7240004--7240007.cif.

 Adding full bibliography for 7240004--7240007.cif.
;
_cod_database_code               7240005
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              99415