Scale-Dependent Photosalience and Topotactic Reaction of Microcrystalline Benzylidenebutyrolactone Determined by Electron Microscopy and Electron Diffraction
Hipwell, Vince M.; Zee, Chih-Te; Rodriguez, Jose; Garcia-Garibay, Miguel A.; Crystal Growth & Design 22 (2022) 1533–1537; doi:10.1021/acs.cgd.1c01378

data_4519368
_publ_section_title
;
 Scale-Dependent Photosalience and Topotactic Reaction of Microcrystalline
 Benzylidenebutyrolactone Determined by Electron Microscopy and Electron
 Diffraction
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1533
_journal_page_last               1537
_journal_paper_doi               10.1021/acs.cgd.1c01378
_journal_volume                  22
_journal_year                    2022
_chemical_formula_sum            'C12 H10 O2'
_chemical_formula_weight         186.21
_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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 108.32(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.830(2)
_cell_length_b                   5.8600(12)
_cell_length_c                   13.420(3)
_cell_measurement_temperature    293(2)
_cell_volume                     808.5(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.828
_diffrn_measured_fraction_theta_max 0.829
_diffrn_radiation_wavelength     0.97918
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.828
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_number            807
_diffrn_reflns_point_group_measured_fraction_full 0.828
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        30.863
_diffrn_reflns_theta_max         30.863
_diffrn_reflns_theta_min         5.846
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             157
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       1.3(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   2.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.211
_refine_ls_R_factor_all          0.2688
_refine_ls_R_factor_gt           0.2226
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5329
_refine_ls_wR_factor_ref         0.5647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                514
_reflns_number_total             807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg1c01378_si_002.cif
_cod_data_source_block           SG4_solution_SG14_reflections
_cod_depositor_comments
;

2025-09-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C48 H40 O8'
_cod_original_formula_weight         744.84
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4519368
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              77137
_shelx_hkl_checksum              37134