Guest-Induced Isomerization of Net and Polymorphism in Trimesic Acid–Arylamine Complexes
Bhattacharya, Suman; Saha, Binoy K.; Crystal Growth & Design 11 (2011) 2194–; doi:10.1021/cg101531h

data_4500422
_publ_section_title
;
 Guest-Induced Isomerization of Net and Polymorphism in Trimesic
 Acid--Arylamine Complexes
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2194
_journal_paper_doi               10.1021/cg101531h
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C9 H6 O6, C17 H22 N2, C1 H4 O1'
_chemical_formula_sum            'C27 H32 N2 O7'
_chemical_formula_weight         496.55
_chemical_name_common
;
benzene-1,3,5-tricarboxylic acid, 
4,4'-Methylene bis(2,6-dimethylaniline), methanol
;
_chemical_name_systematic
;
benzene-1,3,5-tricarboxylic acid, 
4,4'-Methylene bis(2,6-dimethylaniline), methanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                107.516(13)
_cell_angle_beta                 92.098(11)
_cell_angle_gamma                94.317(10)
_cell_formula_units_Z            2
_cell_length_a                   4.8205(6)
_cell_length_b                   16.355(2)
_cell_length_c                   17.304(3)
_cell_measurement_reflns_used    5208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2355
_cell_measurement_theta_min      2.7651
_cell_volume                     1294.8(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10132
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombical plate'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5835
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1086P)^2^+0.0654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2503
_reflns_number_gt                2925
_reflns_number_total             5835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101531h_si_001.cif
_cod_data_source_block           tma-mbda-meoh-s
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500422