#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:10:33 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562415.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1562415
loop_
_publ_author_name
'Fucci, Rosa'
'Vande Velde, Christophe M. L.'
_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       ω-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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0788P)²+0.4127P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2A C 0.4333(7) 0.2526(5) 0.40702(18) 0.0486(11) Uani 0.712(7) 1 d D . P A 1
S1A S 0.2729(4) 0.1682(5) 0.35215(9) 0.0598(7) Uani 0.712(7) 1 d D . P A 1
C5A C 0.4603(19) 0.2349(16) 0.3049(5) 0.060(2) Uani 0.712(7) 1 d D . P A 1
H5A H 0.438196 0.217998 0.266770 0.072 Uiso 0.712(7) 1 calc R U P A 1
C4A C 0.643(2) 0.315(2) 0.3310(5) 0.061(2) Uani 0.712(7) 1 d D . P A 1
H4A H 0.766208 0.357091 0.313375 0.074 Uiso 0.712(7) 1 calc R U P A 1
C23A C 0.622(4) 0.327(4) 0.3904(12) 0.0617(19) Uani 0.712(7) 1 d D . P A 1
H23A H 0.730535 0.381540 0.414728 0.074 Uiso 0.712(7) 1 calc R U P A 1
C2B C 0.4333(7) 0.2526(5) 0.40702(18) 0.0486(11) Uani 0.288(7) 1 d D . P A 2
S1B S 0.662(2) 0.341(2) 0.3866(7) 0.0617(19) Uani 0.288(7) 1 d D . P A 2
C5B C 0.588(7) 0.303(6) 0.3177(11) 0.061(2) Uani 0.288(7) 1 d D . P A 2
H5B H 0.666836 0.345151 0.288647 0.074 Uiso 0.288(7) 1 calc R U P A 2
C4B C 0.398(6) 0.202(5) 0.3118(12) 0.060(2) Uani 0.288(7) 1 d D . P A 2
H4B H 0.339370 0.151696 0.278541 0.072 Uiso 0.288(7) 1 calc R U P A 2
C3B C 0.299(6) 0.183(6) 0.3646(13) 0.0598(7) Uani 0.288(7) 1 d D . P A 2
H3B H 0.159669 0.129579 0.368616 0.072 Uiso 0.288(7) 1 calc R U P A 2
O1 O -0.0294(7) 0.1951(6) 0.63705(16) 0.0771(11) Uani 1 1 d . . . . .
O2 O 0.3022(8) 0.3050(7) 0.67014(19) 0.0918(14) Uani 1 1 d . . . . .
C6 C 0.3676(7) 0.2486(5) 0.46388(18) 0.0461(10) Uani 1 1 d . . . . .
C7 C 0.5081(7) 0.3216(5) 0.5075(2) 0.0517(11) Uani 1 1 d . . . . .
H7 H 0.645070 0.372451 0.499943 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4473(8) 0.3195(6) 0.5614(2) 0.0544(11) Uani 1 1 d . . . . .
H8 H 0.543467 0.367752 0.589752 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2408(7) 0.2448(5) 0.57336(18) 0.0478(10) Uani 1 1 d . . . . .
C10 C 0.1014(8) 0.1714(6) 0.5311(2) 0.0549(12) Uani 1 1 d . . . . .
H10 H -0.035247 0.120519 0.538798 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1638(7) 0.1730(5) 0.4771(2) 0.0502(11) Uani 1 1 d . . . . .
H11 H 0.067910 0.122628 0.449033 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1789(8) 0.2511(7) 0.6319(2) 0.0577(12) Uani 1 1 d . . . . .
C13 C -0.1087(12) 0.2060(9) 0.6920(3) 0.0906(19) Uani 1 1 d . . . . .
H13A H -0.085399 0.326617 0.706321 0.136 Uiso 1 1 calc R U . . .
H13B H -0.027252 0.121113 0.716054 0.136 Uiso 1 1 calc R U . . .
H13C H -0.266129 0.177531 0.690166 0.136 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23Aa C2Aa C6 125.7(13) . . ?
C23Aa C2Aa S1A 110.5(13) . . ?
C6 C2Aa S1A 123.7(3) . . ?
C2Aa S1Aa C5A 93.4(4) . . ?
C4Aa C5Aa S1A 110.7(11) . . ?
C5Aa C4Aa C23A 111.1(14) . . ?
C2Aa C23Aa C4A 114(2) . . ?
C3Bb C2Bb C6 121.3(17) . . ?
C3Bb C2Bb S1B 112.5(14) . . ?
C6 C2Bb S1B 126.1(7) . . ?
C2Bb S1Bb C5B 94.1(14) . . ?
C4Bb C5Bb S1B 110(3) . . ?
C5Bb C4Bb C3B 111(3) . . ?
C2Bb C3Bb C4B 112(3) . . ?
C12 O1 C13 116.5(5) . . ?
C11 C6 C7 117.4(4) . . ?
C11 C6 C2A 121.7(4) . . ?
C7 C6 C2A 120.8(4) . . ?
C11 C6 C2B 121.7(4) . . ?
C7 C6 C2B 120.8(4) . . ?
C8 C7 C6 121.4(4) . . ?
C7 C8 C9 120.0(4) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 C12 122.5(4) . . ?
C8 C9 C12 118.1(4) . . ?
C9 C10 C11 120.4(4) . . ?
C10 C11 C6 121.4(4) . . ?
O2 C12 O1 123.4(5) . . ?
O2 C12 C9 124.0(5) . . ?
O1 C12 C9 112.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2Aa C23A 1.345(19) . ?
C2Aa C6 1.461(6) . ?
C2Aa S1A 1.694(5) . ?
S1Aa C5A 1.733(9) . ?
C5Aa C4A 1.355(12) . ?
C4Aa C23A 1.45(3) . ?
C2Bb C3B 1.35(3) . ?
C2Bb C6 1.461(6) . ?
C2Bb S1B 1.626(11) . ?
S1Bb C5B 1.71(3) . ?
C5Bb C4B 1.35(2) . ?
C4Bb C3B 1.46(4) . ?
O1 C12 1.325(6) . ?
O1 C13 1.450(7) . ?
O2 C12 1.205(7) . ?
C6 C11 1.398(6) . ?
C6 C7 1.403(7) . ?
C7 C8 1.383(7) . ?
C8 C9 1.401(6) . ?
C9 C10 1.377(6) . ?
C9 C12 1.492(6) . ?
C10 C11 1.388(7) . ?
