Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high-<i>Z</i>' packing polymorphism and cocrystallization with calix[4]tube
Alvarenga, Meiry E.; Valdo, Ana Karoline S. M.; Ribeiro, Leandro; Do Nascimento Neto, José Antonio; De Araujo, Debora P.; Da Silva, Cleiton Moreira; De Fátima, Ângelo; Martins, Felipe T.; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619005886

data_2021630
_publ_section_title
;
 Exploring the structural landscape of
 2-(thiophen-2-yl)-1,3-benzothiazole: high-<i>Z</i>' packing polymorphism
 and cocrystallization with calix[4]tube
;
_journal_coeditor_code           QS3080
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619005886
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'3Na +, C36 H32 O12 2-, C36 H33 O12 -, C11 H7 N1 S2, 2C2 H6 O S'
_chemical_formula_moiety
'3(Na +), C36 H30 O12 2-, C36 H31 O12 -, C11 H7 N1 S2, 2(C2 H6 O S), 2H2 O1'
_chemical_formula_sum            'C87 H84 N Na3 O28 S4'
_chemical_formula_weight         1788.77
_chemical_name_systematic
;Trisodium bis(carboxymethoxy)bis(carboxylatomethoxy)calix[4]arene
tris(carboxymethoxy)(carboxylatomethoxy)calix[4]arene--2-(thiophen-2-yl)-1,3-benzothiazole--dimethyl sulfoxide--water (1/1/2/2)
;
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.633(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4853(5)
_cell_length_b                   32.7646(9)
_cell_length_c                   16.8635(4)
_cell_measurement_reflns_used    2593
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.13
_cell_measurement_theta_min      3.00
_cell_volume                     8380.3(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012), Mercury (Macrae <i>et al.</i>, 2008)
and
<i>Chimera<</i> (Pettersen <i>et al.</i>, 2004)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1558
_diffrn_reflns_av_unetI/netI     0.2002
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47875
_diffrn_reflns_theta_full        66.511
_diffrn_reflns_theta_max         66.511
_diffrn_reflns_theta_min         2.697
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       plate
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.593
_refine_ls_extinction_coef       0.00052(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         14526
_refine_ls_number_restraints     1534
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.2791
_refine_ls_R_factor_gt           0.1011
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1691P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2560
_refine_ls_wR_factor_ref         0.3596
_reflns_number_gt                4365
_reflns_number_total             14526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3080sup1.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C87 H84 N1 Na3 O28 S4'
_cod_database_code               2021630
_cod_database_fobs_code          2021630
_shelx_hkl_checksum              66326
_shelx_res_checksum              5176