1:1 Adduct of Tris(4-hydroxy-3,5-dimethylbenzyl)amine and Hexamethylenetetramine
de Bruyn, P. J.; Gable, R. W.; Potter, A. C.; Solomon, D. H.; Acta Crystallographica Section C 52 (1996) 466–468; doi:10.1107/S0108270195011127

data_2004548
_publ_section_title
;
 1:1 Adduct of Tris(4-hydroxy-3,5-dimethylbenzyl)amine and
 Hexamethylenetetramine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              466
_journal_page_last               468
_journal_paper_doi               10.1107/S0108270195011127
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C27 H33 N O3, C6 H12 N4'
_chemical_formula_moiety         'C27 H33 N O3, C6 H12 N4'
_chemical_formula_sum            'C33 H45 N5 O3'
_chemical_formula_weight         559.74
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.1090(10)
_cell_length_b                   14.1090(10)
_cell_length_c                   26.697(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      9.2
_cell_volume                     4602.4(10)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 MACHS'
_diffrn_measurement_method       \w/2\q
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5431
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       'Hexagonal needle'
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.104
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_obs          0.0353
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0518P)^2^ + 1.7548P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0974
_refine_ls_wR_factor_obs         0.0916
_reflns_number_observed          1436
_reflns_number_total             1811
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ta1031.cif
_cod_data_source_block           dhs_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2004548