Supramolecular associates of para-aminobenzoic acid with N- and N,O-heterocyclic molecules
Moulton, Brian; Luisi, Brian S.; Fonari, Marina S.; Basok, Stepan S.; Ganin, Eduard V.; Kravtsov, Victor Ch.; New Journal of Chemistry 31 (2007) 561–; doi:10.1039/b618207k

data_7052144
_publ_section_title
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 Supramolecular associates of para-aminobenzoic acid with N- and
 N,O-heterocyclic molecules
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              561
_journal_paper_doi               10.1039/b618207k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C16 H38 N4, 2(C7 H6 N O2), H2 O'
_chemical_formula_sum            'C30 H52 N6 O5'
_chemical_formula_weight         576.78
_chemical_melting_point          543.6(5)
_chemical_name_common
;
meso-(5S,12S)-5,7,7,12,14,14-hexamethyl-4,11-diaza-1,8-
diazoniacyclotetradecane bis(4-aminobenzoate) hydrate
;
_chemical_name_systematic
;
meso-(5S,12S)-5,7,7,12,14,14-hexamethyl-4,11-diaza-1,8-diazoniacyclotetradecane
bis(4-aminobenzoate) hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 107.7200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0506(13)
_cell_length_b                   12.1200(9)
_cell_length_c                   14.4397(10)
_cell_measurement_reflns_used    3244
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.303
_cell_volume                     3175.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13533
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.86956
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS - Area-Detector Absorption Correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0705P)^2^+1.4832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                2940
_reflns_number_total             3646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618207k.txt
_cod_data_source_block           m5msad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '270-271 \oC' was changed to
'543.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052144