Crystal structure of potassium hydrogen bis((<i>E</i>)-2-{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetate)
Vu Quoc, Trung; Phan Thuy, Linh; Do Ba, Dai; Tran Thi Thuy, Duong; Nguyen Ngoc, Linh; Nguyen Thuy, Chinh; Duong Khanh, Linh; Ha Manh, Hung; Thai, Hoang; Le Van, Khoe; Van Meervelt, Luc; Acta Crystallographica Section E 77 (2021) 609–614; doi:10.1107/S2056989021004801

data_2243824
_publ_section_title
;
 Crystal structure of potassium hydrogen
 bis((<i>E</i>)-2-{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetate)
;
_journal_coeditor_code           EY2007
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              609
_journal_page_last               614
_journal_paper_doi               10.1107/S2056989021004801
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         '[K (C15 H11 O4 S1) (C15 H12 O4 S1)]'
_chemical_formula_sum            'C30 H23 K O8 S2'
_chemical_formula_weight         614.70
_chemical_name_common
'Poly[(\m-(<i>E</i>)-2-{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetato)(\m-(<i>E</i>)-2-{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetic acid)potassium]'
_chemical_name_systematic
;
Potassium hydrogen
bis((<i>E</i>)-2-{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetate)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                92.412(4)
_cell_angle_beta                 90.548(4)
_cell_angle_gamma                105.808(4)
_cell_formula_units_Z            2
_cell_length_a                   6.0036(3)
_cell_length_b                   9.6432(5)
_cell_length_c                   25.0966(16)
_cell_measurement_reflns_used    3156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5640
_cell_measurement_theta_min      3.2380
_cell_volume                     1396.42(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/4</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15169
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.437
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0675
_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^)+(0.1110P)^2^+0.2689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                2836
_reflns_number_total             4742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ey2007sup1.cif
_cod_data_source_block           I
_cod_database_code               2243824
_cod_database_fobs_code          2243824
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              92761
_shelx_res_checksum              74186