Crystal Engineering Using Bisphenols and Trisphenols. Complexes with Hexamethylenetetramine (HMTA): Strings, Multiple Helices and Chains-of-Rings in the Crystal Structures of the Adducts of HTMA with 4,4'-Thiodiphenol (1/1), 4,4'-Sulfonyldiphenol (1/1), 4,4'-Isopropylidenediphenol (1/1), 1,1,1-Tris(4-hydroxyphenyl)ethane (1/2) and 1,3,5-Trihydroxybenzene (2/3)
Ferguson, George; Acta Crystallographica Section B 53 (1997) 521–533; doi:10.1107/S0108768196014048

data_2101836
_publ_section_title
;
 Crystal Engineering Using Bisphenols and Trisphenols. Complexes with
 Hexamethylenetetramine (HMTA): Strings, Multiple Helices and
 Chains-of-Rings in the Crystal Structures of the Adducts of HTMA with
 4,4'-Thiodiphenol (1/1), 4,4'-Sulfonyldiphenol (1/1),
 4,4'-Isopropylidenediphenol (1/1), 1,1,1-Tris(4-hydroxyphenyl)ethane
 (1/2) and 1,3,5-Trihydroxybenzene (2/3)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              521
_journal_page_last               533
_journal_paper_doi               10.1107/S0108768196014048
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C12 H10 O2 S, C6 H12 N4 '
_chemical_formula_sum            'C18 H22 N4 O2 S'
_chemical_formula_weight         358.46
_chemical_name_systematic        ?
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.029(2)
_cell_length_b                   9.7954(8)
_cell_length_c                   5.9817(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      21.60
_cell_measurement_theta_min      8.95
_cell_volume                     880.6(2)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1995a) and PLUTON (Spek 1995b)'
_computing_publication_material
'NRCVAX94, SHELXL93  and WordPerfect macro PREPCIF'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1096
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        '2.7, allowed for by scaling'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.29(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   1.234
_refine_ls_hydrogen_treatment
'riding (SHELXL defaults, C-H 0.93 to 0.97, O-H 0.82\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1096
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.233
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_obs          0.0323
_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^)+(0.0420P)^2^+0.0837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0863
_refine_ls_wR_factor_obs         0.0819
_reflns_number_observed          818
_reflns_number_total             1096
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab0361.cif
_cod_data_source_block           4c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.0837P] 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^)+(0.0420P)^2^+0.0837P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2101836
_cod_database_fobs_code          2101836