Crystal Engineering Using Trisphenols. Three-Dimensional Hydrogen-Bonding Networks in 1,1,1-Tris(4-hydroxyphenyl)ethane, its Hydrated Adduct with 1,4-Diazabicyclo[2.2.2]octane (1/1/1) and its Adduct with Piperazine (4/3)
Ferguson, George; Acta Crystallographica Section B 53 (1997) 534–543; doi:10.1107/S010876819601405X

data_2101841
_publ_section_title
;
 Crystal Engineering Using Trisphenols. Three-Dimensional
 Hydrogen-Bonding Networks in 1,1,1-Tris(4-hydroxyphenyl)ethane, its
 Hydrated Adduct with 1,4-Diazabicyclo[2.2.2]octane (1/1/1) and its
 Adduct with Piperazine (4/3)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              534
_journal_page_last               543
_journal_paper_doi               10.1107/S010876819601405X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H18 O3 '
_chemical_formula_sum            'C20 H18 O3'
_chemical_formula_weight         306.34
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.668(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9781(10)
_cell_length_b                   18.558(3)
_cell_length_c                   11.1995(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      17.43
_cell_measurement_theta_min      10.22
_cell_volume                     1623.9(4)
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2786
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        'no decay, variation 1.2'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.(2)
_refine_ls_extinction_coef       0.0112(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.968
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_hydrogen_treatment    'riding (C-H 0.93 to 0.96, O-H 0.82\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         1499
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.967
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0917
_refine_ls_wR_factor_obs         0.0800
_reflns_number_observed          919
_reflns_number_total             1499
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab0362.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0399P)^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^)+(0.0399P)^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_sg_symbol_H-M      'I a'
_cod_database_code               2101841
_cod_database_fobs_code          2101841