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_2002922
_publ_section_title
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 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 , C6 H14 O2'
_chemical_formula_sum            'C12 H22 N2 O2'
_chemical_formula_weight         226.3
_chemical_melting_point          .8E-80
_chemical_name_common            p-phenylenediamine.1,6-hexanediol
_chemical_name_systematic        (1,4-diaminobenzene).(1,6-dihydroxyhexane)
_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'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 104.189(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   31.2595(11)
_cell_length_b                   5.1534(2)
_cell_length_c                   8.2639(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.40
_cell_measurement_theta_min      9.25
_cell_volume                     1290.64(11)
_computing_cell_refinement       'EXPRESS (Enraf-Nonius, 1993)'
_computing_data_collection       'EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'xtal_ADDREF_SORTRF (Hall et al., 1995)'
_computing_molecular_graphics    'xtal (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       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         sealed_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .04
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1418
_diffrn_reflns_reduction_process 'Lp and empirical absorption correction'
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        10.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      1.15
_exptl_crystal_density_method    suspension
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .30
_refine_diff_density_max         .258
_refine_diff_density_min         -.212
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       53E2(16)
_refine_ls_extinction_method     'Xtal CRYSLSQ (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_all   .845
_refine_ls_goodness_of_fit_obs   .778
_refine_ls_hydrogen_treatment
'OH, NH~2~ positions refined, others calc CH = 0.96, U~iso~ = 0.040'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .06
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F~o~)+(0.08F~o~)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .089
_refine_ls_wR_factor_obs         .072
_reflns_number_observed          1020
_reflns_number_total             1313
_reflns_observed_criterion       'F > 3\s(F)'
_cod_data_source_file            bk0047.cif
_cod_data_source_block           IV
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F~o~)+(0.08F~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~)+(0.08F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2002922