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_4508416
_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            'C45 H54 K N O13'
_chemical_formula_weight         855.99
_chemical_name_common            1,3,5-Tris(4-carboxyphenyl)mesitylene
_chemical_name_systematic
;
 1,3,5-Tris(4-carboxyphenyl)mesitylene-{potassium-18-crown-6}-dimethylformamide
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.930(2)
_cell_angle_beta                 78.362(2)
_cell_angle_gamma                78.915(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7667(14)
_cell_length_b                   14.3953(18)
_cell_length_c                   15.0075(18)
_cell_measurement_temperature    100(2)
_cell_volume                     2220.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11644
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.184
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0689P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                5600
_reflns_number_total             7676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400805c_si_005.cif
_cod_data_source_block           MTB-KCF
_cod_database_code               4508416