Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.
Fucci, Rosa; Vande Velde, Christophe M. L.; Faraday discussions 231 (2021) 97–111; doi:10.1039/d1fd00026h

data_1562415
_publ_section_title
;
 Strategic design and synthesis of star-shaped organic linkers for
 mesoporous MOFs.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              97
_journal_page_last               111
_journal_paper_doi               10.1039/d1fd00026h
_journal_volume                  231
_journal_year                    2021
_chemical_formula_moiety         'C12 H10 O2 S'
_chemical_formula_sum            'C12 H10 O2 S'
_chemical_formula_weight         218.26
_chemical_name_systematic        'Methyl 4-(2-thienyl)benzoate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2021-03-04 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.968(3)
_cell_length_b                   7.371(3)
_cell_length_c                   24.210(5)
_cell_measurement_reflns_used    12146
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.69
_cell_measurement_theta_min      3.66
_cell_volume                     1061.7(7)
_computing_cell_refinement       HKL3000
_computing_data_collection       'CrystalClear 2.0'
_computing_data_reduction        HKL3000
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku RAPID II'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11590
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        63.693
_diffrn_reflns_theta_max         63.693
_diffrn_reflns_theta_min         3.663
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.510
_exptl_absorpt_correction_T_max  1.417
_exptl_absorpt_correction_T_min  0.7475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(4)
_refine_ls_extinction_coef       0.0041(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1604
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0788P)^2^+0.4127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                1535
_reflns_number_total             1604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1fd00026h2.cif
_cod_data_source_block           MET2
_cod_depositor_comments
'Adding full bibliography for 1562413--1562418.cif.'
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               1562415
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              65128