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_2002921
_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 , C10 H8 O2'
_chemical_formula_sum            'C16 H16 N2 O2'
_chemical_formula_weight         268.31
_chemical_melting_point          .178E-177
_chemical_name_common            p-phenylenediamine.2,6-dihydroxynaphthalene
_chemical_name_systematic
;
 (1,4-diaminobenzene).(2,6-dihydroxynaphthalene)
;
_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                 90.250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.940(2)
_cell_length_b                   5.4816(5)
_cell_length_c                   8.3720(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.34
_cell_measurement_theta_min      4.15
_cell_volume                     685.62(14)
_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)'
_computing_structure_refinement
'XTAL3.4 (Hall et al., 1995), ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            1574
_diffrn_reflns_theta_max         23.75
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        7.35
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      1.24
_exptl_crystal_density_method    suspension
_exptl_crystal_description       plate
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.150
_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   1.050
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_hydrogen_treatment
; hydroxy and amine hydrogen positions refined, other hydrogen positions
riding model C-H 0.96A.  U~iso~ = 1.2 times U of attached atom.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_obs          0.0495
_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^)+(0.0352P)^2^+0.0672P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1125
_refine_ls_wR_factor_obs         0.0922
_reflns_number_observed          648
_reflns_number_total             1045
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk0047.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.0672P] 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^)+(0.0352P)^2^+0.0672P] 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        685.67(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2002921