N—H···pi(arene) Hydrogen Bonding in 4,4'-Thiodiphenol-Piperazine (1/1)
Coupar, P. I.; Ferguson, G.; Glidewell, C.; Acta Crystallographica Section C 52 (1996) 3055–3057; doi:10.1107/S010827019601013X

data_2005757
_publ_section_title
;
 N---H&#x00B7;&#x00B7;&#x00B7;pi(arene) Hydrogen Bonding in
 4,4'-Thiodiphenol-Piperazine (1/1)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3055
_journal_page_last               3057
_journal_paper_doi               10.1107/S010827019601013X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C4 H10 N2 , C12 H10 O2 S'
_chemical_formula_moiety         'C12 H10 O2 S, C4 H10 N2'
_chemical_formula_sum            'C16 H20 N2 O2 S'
_chemical_formula_weight         304.40
_chemical_name_systematic
;
4,4'-Thiodiphenol-piperazine (1/1)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.628(2)
_cell_length_b                   5.5524(6)
_cell_length_c                   23.931(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      9.57
_cell_volume                     1534.1(4)
_computing_cell_refinement       'SET4 and CELDIM CAD-4'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
;NRCVAX94, ORTEPII (Johnson, 1976) in PLATON (Spek, 1995a) and PLUTON (Spek,
1995b)
;
_computing_publication_material
'NRCVAX94, SHELXL93  and WordPerfect macro PREPCIF'
_computing_structure_refinement  'NRCVAX94, SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SOLVER 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  0.027
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1727
_diffrn_reflns_theta_max         26.9
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.193
_refine_ls_extinction_coef       0.0085(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.937
_refine_ls_goodness_of_fit_obs   1.179
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL defaults, C-H 0.93 and 0.97, N-H 0.86, O-H 0.82\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_restrained_S_obs      1.179
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_obs          0.0543
_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^)+(0.0410P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1155
_refine_ls_wR_factor_obs         0.0994
_reflns_number_observed          824
_reflns_number_total             1658
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cf1131.cif
_cod_data_source_block           9635
_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^)+(0.0410P)^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^)+(0.0410P)^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        1534.1(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005757