Dipotassium salt of a double-armed terephthalic acid derivative: dipotassium 2,5-bis(2-{2-[2-(2-{2-[2-(2-hydroxyethoxy)phenoxy]ethoxy}phenoxy)ethoxy]phenoxy}methyl)terephthalate methanol tetrasolvate
Noriko, Kasuga C.; Hiroshi, Kato; Masafumi, Kurihara; Masanori, Yumita; Kazuo, Yamaguchi; Acta Crystallographica Section E 63 (2007) m924–m926; doi:10.1107/S1600536807008239

data_2212491
_publ_section_title
;Dipotassium salt of a double-armed terephthalic acid derivative: dipotassium
 2,5-bis(2-{2-[2-(2-{2-[2-(2-hydroxyethoxy)phenoxy]ethoxy}phenoxy)ethoxy]phenoxy}methyl)terephthalate
 methanol tetrasolvate
;
_journal_coeditor_code           BT2272
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m924
_journal_page_last               m926
_journal_paper_doi               10.1107/S1600536807008239
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2K +, C58 H56 O18 2-, 4C H4 O'
_chemical_formula_moiety         '2(K +), C58 H56 O18 2-, 4(C H4 O)'
_chemical_formula_sum            'C62 H72 K2 O22'
_chemical_formula_weight         1247.40
_chemical_name_systematic
;
dipotassium 2,5-bis[(2-{2-[2-(2-{2-[2-(2-
hydroxyethoxy)phenoxy]ethoxy}phenoxy)ethoxy]phenoxy}methyl)terephthalate
methanol tetrasolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.589(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.199(4)
_cell_length_b                   19.874(4)
_cell_length_c                   15.386(5)
_cell_measurement_reflns_used    257
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2972.9(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30384
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6682
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                5390
_reflns_number_total             6682
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2272.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212491
_cod_database_fobs_code          2212491