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_7240004
_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            'C8 H4 F N O2'
_chemical_formula_weight         165.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 99.096(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8425(7)
_cell_length_b                   24.450(4)
_cell_length_c                   5.7818(9)
_cell_measurement_reflns_used    764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      3.93
_cell_volume                     675.95(18)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6770
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.333
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0343P)^2^+0.9978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                906
_reflns_number_total             1314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01659g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7240004--7240007.cif.

 Adding full bibliography for 7240004--7240007.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240004
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              16526