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_4508417
_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            'C48 H75 N O19'
_chemical_formula_weight         970.09
_chemical_name_common            1,3,5-Tris(4-carboxyphenyl)mesitylene
_chemical_name_systematic
;
 1,3,5-Tris(4-carboxyphenyl)mesitylene-{ammonium-18-crown-6}-2dimethoxyethane-2water
;
_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                107.579(6)
_cell_angle_beta                 109.440(6)
_cell_angle_gamma                96.641(7)
_cell_formula_units_Z            2
_cell_length_a                   12.413(4)
_cell_length_b                   14.033(5)
_cell_length_c                   17.701(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2690.5(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.1188
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9145
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1317
_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^)+(0.1866P)^2^+11.8105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3449
_refine_ls_wR_factor_ref         0.3711
_reflns_number_gt                5738
_reflns_number_total             9145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400805c_si_006.cif
_cod_data_source_block           MTB-ACD
_cod_original_cell_volume        2690.3(16)
_cod_database_code               4508417