Supramolecular Alcohol–Amine Crystals and Their Hydrogen-Bond Patterns
Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.; Acta Crystallographica Section B 54 (1998) 695–704; doi:10.1107/S0108768198003231

data_2002920
_publ_section_title
;
 Supramolecular Alcohol--Amine Crystals and Their Hydrogen-Bond
 Patterns
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              695
_journal_page_last               704
_journal_paper_doi               10.1107/S0108768198003231
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C6 H8 N2 , 2C12 H10 O '
_chemical_formula_sum            'C30 H28 N2 O2'
_chemical_formula_weight         448.54
_chemical_melting_point          .175E-174
_chemical_name_common            'p-phenylenediamine.2 p-phenylphenol'
_chemical_name_systematic
;
1,4-diaminobenzene.2 4-phenylphenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.629(5)
_cell_length_b                   5.4260(10)
_cell_length_c                   8.095(2)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      6.82
_cell_volume                     1164.9(4)
_computing_cell_refinement       'XSCANS (Siemens, 1993)'
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        'XSCANS (Siemens, 1993)'
_computing_molecular_graphics
'XTAL3.4 (Hall et al., 1995), ORTEPIII (Burnett & Johnson, 1996'
_computing_publication_material
'SHELXL-93 (Sheldrick, 1993), XTAL3.4 (Hall et al., 1995)'
_computing_structure_refinement
'SHELXL-93 (Sheldrick, 1993), XTAL3.4 (Hall et al., 1995)'
_computing_structure_solution
'XTAL3.4 (Hall et al., 1995), ORTEPIII (Burnett & Johnson, 1996'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3081
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        3.92
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      1.25
_exptl_crystal_density_method    suspension
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .18
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.154
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment
;hydrogen-bond H position refined,
others calc 0.98A C-H, all H iso 1.2xU~iso~ of atom attached
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_obs          0.0477
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.1809P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1382
_refine_ls_wR_factor_obs         0.1197
_reflns_number_observed          1401
_reflns_number_total             2062
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk0047.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2002920