Pairwise-Interwoven <i>R</i>^6^~6~(48) Hexagonal Nets in the Hydrogen-Bonded Structure of Hexamethylenetetramine–1,1,1-Tris(4-hydroxyphenyl)ethane (1/1)
Coupar, Pamela I.; Ferguson, George; Glidewell, Christopher; Meehan, Paul R.; Acta Crystallographica Section C 53 (1997) 1978–1980; doi:10.1107/S010827019701086X

data_2006834
_publ_section_title
;
 Pairwise-Interwoven <i>R</i>^6^~6~(48) Hexagonal Nets in the
 Hydrogen-Bonded Structure of
 Hexamethylenetetramine--1,1,1-Tris(4-hydroxyphenyl)ethane (1/1)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1978
_journal_page_last               1980
_journal_paper_doi               10.1107/S010827019701086X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C6 H12 N4 , C20 H18 O3'
_chemical_formula_moiety         'C26 H30 N4 O3 '
_chemical_formula_sum            'C26 H30 N4 O3'
_chemical_formula_weight         446.54
_chemical_name_systematic
;
Hexamethylenetetramine--1,1,1-tris(4-hydroxyphenyl)ethane (1/1).
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.307(2)
_cell_length_b                   24.150(3)
_cell_length_c                   14.740(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      16.10
_cell_measurement_theta_min      9.11
_cell_volume                     4736.9(11)
_computing_cell_refinement       'SET4 and CELDIM CAD-4-PC'
_computing_data_collection       'CAD-4-PC software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX94 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX94, ORTEPII (Johnson, 1976), PLATON (Spek, 1996a), PLUTON (Spek 1996b)'
_computing_publication_material
'NRCVAX94, SHELXL93  and WordPerfect macro PREPCIF (Ferguson, 1996)'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SOLVER in NRCVAX94'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_av_sigmaI/netI    0.1810
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4342
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        'no decay, variation 1.0'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.819
_refine_ls_goodness_of_fit_obs   1.227
_refine_ls_hydrogen_treatment
;
H atoms riding (C-H 0.93-0.97, O-H 0.82\%A; OH and CH~3~ allowed to rotate,
but not to tilt)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.819
_refine_ls_restrained_S_obs      1.227
_refine_ls_R_factor_all          0.1996
_refine_ls_R_factor_obs          .0601
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0445P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1292
_refine_ls_wR_factor_obs         .1025
_reflns_number_observed          1373
_reflns_number_total             4168
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            jz1225.cif
_cod_data_source_block           9693
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0445P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0445P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4737.1(12)
_cod_database_code               2006834
_cod_database_fobs_code          2006834