Controllability of coercive stress in organoferroelasticity by the incorporation of a bulky flipping moiety in molecular crystals
Mir, Sajjad Husain; Takasaki, Yuichi; Engel, Emile R.; Takamizawa, Satoshi; CrystEngComm 20 (2018) 3807–; doi:10.1039/C8CE00295A

data_7230661
_publ_section_title
;
 Controllability of coercive stress in organoferroelasticity by the
 incorporation of a bulky flipping moiety in molecular crystals
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3807
_journal_paper_doi               10.1039/C8CE00295A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C8 H12 O4'
_chemical_formula_weight         172.18
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-22 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.636(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6186(11)
_cell_length_b                   8.0802(16)
_cell_length_c                   9.6186(18)
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_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.5065
_cell_measurement_theta_min      3.353
_cell_volume                     418.40(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker SMART Breeze'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            870
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.622
_diffrn_reflns_theta_min         3.353
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       plate
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.401
_exptl_crystal_size_min          0.326
_exptl_transmission_factor_max   0.745559
_exptl_transmission_factor_min   0.653514
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       0.76(14)
_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   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0986
_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^)+(0.1450P)^2^+0.0875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                690
_reflns_number_total             870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00295a5.cif
_cod_data_source_block           twinned_domain
_cod_depositor_comments
'Adding full bibliography for 7230660--7230661.cif.'
_cod_database_code               7230661
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              64888