Self-Assembly of Rigid Three-Connecting Mesitylenetribenzoic Acid: Multifarious Supramolecular Synthons and Solvent-Induced Supramolecular Isomerism
Bajpai, Alankriti; Venugopalan, Paloth; Moorthy, Jarugu Narasimha; Crystal Growth & Design 13 (2013) 4721–; doi:10.1021/cg400805c

data_4508414
_publ_section_title
;
 Self-Assembly of Rigid Three-Connecting Mesitylenetribenzoic Acid:
 Multifarious Supramolecular Synthons and Solvent-Induced Supramolecular
 Isomerism
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4721
_journal_paper_doi               10.1021/cg400805c
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C100 H103 K O28'
_chemical_formula_weight         1791.92
_chemical_name_common            1,3,5-Tris(4-carboxyphenyl)mesitylene
_chemical_name_systematic
;
1,3,5-Tris(4-carboxyphenyl)mesitylene-{potassium-dibenzo-18-crown-6}-2water
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 124.743(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.165(5)
_cell_length_b                   8.7427(9)
_cell_length_c                   30.099(4)
_cell_measurement_temperature    100(2)
_cell_volume                     8685.0(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1063
_diffrn_reflns_av_sigmaI/netI    0.1236
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21709
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.146
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3784
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                3664
_reflns_number_total             7593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400805c_si_003.cif
_cod_data_source_block           MTB-KBC
_cod_original_cell_volume        8684.8(17)
_cod_database_code               4508414