Bidirectional strain release in a thermosalient organic salt crystal induced by anisotropic thermal expansion and phase transformation.
Harsha, Priyasha; Das, Dinabandhu; Chemical communications (Cambridge, England) 60 (2024) 14105–14108; doi:10.1039/d4cc04764h

data_7133921
_publ_section_title
;
 Bidirectional strain release in a thermosalient organic salt crystal
 induced by anisotropic thermal expansion and phase transformation.
;
_journal_issue                   95
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14105
_journal_page_last               14108
_journal_paper_doi               10.1039/d4cc04764h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C4 H O4, C3 H5 N2'
_chemical_formula_sum            'C7 H6 N2 O4'
_chemical_formula_weight         182.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-13 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.340(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4270(12)
_cell_length_b                   10.9529(16)
_cell_length_c                   7.6965(10)
_cell_measurement_reflns_used    5076
_cell_measurement_temperature    450(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.19
_cell_volume                     784.15(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed (Barbour 2017)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      450(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14226
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.405
_diffrn_reflns_theta_min         2.873
_diffrn_source                   Microfocus
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7006
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             376
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Mixture of Methanol and Water'
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1941
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0784P)^2^+0.1247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1482
_reflns_number_total             1941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04764h4.cif
_cod_data_source_block           SQIM450K_HT
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133913--7133921.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133921
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              47694
_shelx_hkl_checksum              90196