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_2002919
_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 , 2C6 H6 O'
_chemical_formula_structural     'C6 H4 (N H2 )2 , 2C6 H5 OH'
_chemical_formula_sum            'C18 H20 N2 O2'
_chemical_formula_weight         296.4
_chemical_melting_point          377.1(10)
_chemical_name_common            'p-phenylenediamine.2 phenol'
_chemical_name_systematic        (1,4-diaminobenzene).2(hydroxybenzene)
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000
_cell_angle_beta                 91.250(9)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   18.2810(18)
_cell_length_b                   5.3790(5)
_cell_length_c                   8.1550(8)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      5.5
_cell_volume                     801.72(13)
_computing_cell_refinement       'XSCANS (Siemens, 1993)'
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        'XSCANS (Siemens, 1993)'
_computing_molecular_graphics    'Xtal_ORTEPIII (Hall et al., 1995)'
_computing_publication_material  'Xtal_BONDLA_CIFIO (Hall et al., 1995)'
_computing_structure_refinement  'Xtal_CRYLSQ (Hall et al., 1995)'
_computing_structure_solution    'Xtal (Hall et al., 1995)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1020
_diffrn_reflns_reduction_process 'Lp and standards decay corrections'
_diffrn_reflns_theta_max         23.75
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .087
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'cut from long thin plate'
_exptl_crystal_F_000             316
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .18
_refine_diff_density_max         .25
_refine_diff_density_min         -.25
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment
'-NH~2~ and -OH hydrogens refined, others calculated, all isotropic'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     112
_refine_ls_number_reflns         769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .132
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         .002
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(F~o~^2^)+0.0020F~o~^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .138
_refine_ls_wR_factor_obs         .091
_reflns_number_observed          769
_reflns_number_total             1848
_reflns_observed_criterion       refl_observed_if_Fsqd_>_3.50_sigma(Fsqd)
_cod_data_source_file            bk0047.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '103-105C' was changed to '377.1(10)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '103-105C' was changed to '377.1(10)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(F~o~^2^)+0.0020F~o~^2^]' 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^(F~o~^2^)+0.0020F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        801.72(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2002919