Efficient Isomeric Enrichment in Cocrystals of Cyclohexanediamines and Low Molecular Weight Diols
Scott, Janet L.; Hachiken, Satoshi; Tanaka, Koichi; Crystal Growth & Design 8 (2008) 2447–; doi:10.1021/cg800032m

data_4503551
_publ_section_title
;
 Efficient Isomeric Enrichment in Cocrystals of Cyclohexanediamines and
 Low Molecular Weight Diols
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2447
_journal_paper_doi               10.1021/cg800032m
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C8 H16 O2, C6 H14 N2'
_chemical_formula_sum            'C14 H30 N2 O2'
_chemical_formula_weight         258.40
_chemical_name_common
;
trans-1,4-cyclohexanedimethanol cis-1,3-diaminocyclohexane co-crystal 
;
_chemical_name_systematic
; 
trans-1,4-cyclohexanedimethanol cis-1,3-diaminocyclohexane co-crystal 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4260(7)
_cell_length_b                   15.4031(6)
_cell_length_c                   5.1730(2)
_cell_measurement_temperature    123(2)
_cell_volume                     1547.87(10)
_computing_cell_refinement       'Nonius collect'
_computing_data_collection       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_molecular_graphics    X-Seed
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17542
_diffrn_reflns_theta_full        35.12
_diffrn_reflns_theta_max         35.12
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.4329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                3083
_reflns_number_total             3488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800032m-file.002.cif
_cod_data_source_block           2.cis-5
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4503551