#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:10:33 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562417.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_1562417
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         'C9 H6 O2 S2'
_chemical_formula_sum            'C9 H6 O2 S2'
_chemical_formula_weight         210.26
_chemical_name_systematic        '2,2'-bithiophene-5-carboxylic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-04 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.438(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.4772(13)
_cell_length_b                   12.4117(8)
_cell_length_c                   7.2775(8)
_cell_measurement_reflns_used    12177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.658
_cell_measurement_theta_min      4.168
_cell_volume                     1838.0(3)
_computing_cell_refinement       HKL3000
_computing_data_collection       'CrystalClear 2.1'
_computing_data_reduction        HKL3000
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0578
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12177
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        63.735
_diffrn_reflns_theta_max         63.735
_diffrn_reflns_theta_min         4.172
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    4.945
_exptl_absorpt_correction_T_max  1.2802
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_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         0.233
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1497
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0403
_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)+(0.0690P)²+0.8051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1402
_reflns_number_total             1497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1fd00026h2.cif
_cod_data_source_block           asd4
_cod_depositor_comments
'Adding full bibliography for 1562413--1562418.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1562417
_shelx_shelxl_version_number     2018/3
_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
S1 S 0.29836(3) 0.45956(4) 0.71576(8) 0.0686(3) Uani 1 1 d . . . . .
C1 C 0.35850(10) 0.38134(17) 0.8316(3) 0.0628(5) Uani 1 1 d . . . . .
C2 C 0.33731(12) 0.27852(18) 0.8518(3) 0.0723(6) Uani 1 1 d . . . . .
H2 H 0.363243 0.224260 0.910041 0.087 Uiso 1 1 calc R U . . .
C3 C 0.27198(12) 0.26350(19) 0.7749(3) 0.0740(6) Uani 1 1 d . . . . .
H3 H 0.250021 0.198059 0.778156 0.089 Uiso 1 1 calc R U . . .
C4 C 0.24377(10) 0.35413(17) 0.6951(3) 0.0615(5) Uani 1 1 d . . . . .
S2 S 0.11701(9) 0.27868(13) 0.6206(3) 0.0905(5) Uani 0.700(3) 1 d D U P A 1
C6 C 0.1548(7) 0.4552(9) 0.5019(17) 0.0720(10) Uani 0.700(3) 1 d D U P A 1
H6 H 0.180160 0.514665 0.478106 0.086 Uiso 0.700(3) 1 calc R U P A 1
C6B C 0.1244(9) 0.2998(15) 0.615(3) 0.0905(5) Uani 0.300(3) 1 d D U P A 2
H6B H 0.125318 0.235593 0.681189 0.109 Uiso 0.300(3) 1 calc R U P A 2
S2B S 0.1550(4) 0.4743(5) 0.4782(9) 0.0720(10) Uani 0.300(3) 1 d D U P A 2
C5 C 0.17759(10) 0.36943(17) 0.6052(3) 0.0646(5) Uani 1 1 d D . . . .
C7 C 0.08361(14) 0.4421(3) 0.4308(4) 0.0914(8) Uani 1 1 d D . . . .
H7 H 0.058335 0.490455 0.355498 0.110 Uiso 1 1 calc R U . A 1
C8 C 0.06289(14) 0.3485(3) 0.4949(4) 0.1020(9) Uani 1 1 d D . . . .
H8 H 0.019704 0.325126 0.468379 0.122 Uiso 1 1 calc R U . A 1
C10 C 0.42121(11) 0.42970(19) 0.8982(3) 0.0693(6) Uani 1 1 d . . . . .
O1 O 0.46490(8) 0.36812(13) 0.9850(3) 0.0849(5) Uani 1 1 d . . . . .
H10 H 0.496058 0.404686 1.029732 0.050(11) Uiso 0.5 1 calc R . P . .
O2 O 0.42982(9) 0.52747(14) 0.8708(3) 0.0919(6) Uani 1 1 d . . . . .
H20 H 0.465924 0.545684 0.921432 0.12(2) Uiso 0.5 1 calc R . P . .
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'
H H 0.0000 0.0000 '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'
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
C1 S1 C4 92.08(10) . . ?
C2 C1 C10 129.2(2) . . ?
C2 C1 S1 111.35(17) . . ?
C10 C1 S1 119.36(17) . . ?
C1 C2 C3 112.5(2) . . ?
C4 C3 C2 113.5(2) . . ?
C3 C4 C5 129.0(2) . . ?
C3 C4 S1 110.53(17) . . ?
C5 C4 S1 120.42(17) . . ?
C8 S2 C5 93.88(15) . . ?
C5 C6 C7 111.5(8) . . ?
C5 C6B C8 108.3(11) . . ?
C7 S2B C5 97.1(3) . . ?
C6 C5 C4 126.8(6) . . ?
C6B C5 C4 126.1(8) . . ?
C6B C5 S2B 110.4(7) . . ?
C4 C5 S2B 123.4(3) . . ?
C6 C5 S2 110.5(6) . . ?
C4 C5 S2 122.63(18) . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 S2B 118.9(3) . . ?
C7 C8 C6B 105.2(6) . . ?
C7 C8 S2 116.1(2) . . ?
O2 C10 O1 123.6(2) . . ?
O2 C10 C1 119.0(2) . . ?
O1 C10 C1 117.3(2) . . ?
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
S1 C1 1.714(2) . ?
S1 C4 1.717(2) . ?
C1 C2 1.361(3) . ?
C1 C10 1.451(3) . ?
C2 C3 1.403(4) . ?
C3 C4 1.364(3) . ?
C4 C5 1.450(3) . ?
S2 C8 1.608(4) . ?
S2 C5 1.689(2) . ?
C6 C5 1.355(10) . ?
C6 C7 1.500(13) . ?
C6B C5 1.399(15) . ?
C6B C8 1.571(19) . ?
S2B C7 1.518(8) . ?
S2B C5 1.632(6) . ?
C7 C8 1.339(4) . ?
C10 O2 1.246(3) . ?
C10 O1 1.287(3) . ?
