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_4503550
_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         'C6 H14 N2, C8 H10 O2 '
_chemical_formula_sum            'C14 H24 N2 O2'
_chemical_formula_weight         252.35
_chemical_name_common
;
1,4-benzenedimethanol trans-1,2-cyclohexanediamine co-crystal 
;
_chemical_name_systematic
; 
1,4-benzenedimethanol trans-1,2-cyclohexanediamine co-crystal 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.83(3)
_cell_angle_beta                 99.36(3)
_cell_angle_gamma                91.31(3)
_cell_formula_units_Z            2
_cell_length_a                   5.0490(10)
_cell_length_b                   10.400(2)
_cell_length_c                   13.804(3)
_cell_measurement_temperature    123(2)
_cell_volume                     705.9(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.5 deg scansin phi and omega'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13133
_diffrn_reflns_theta_full        40.06
_diffrn_reflns_theta_max         40.06
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             276
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         8285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                5096
_reflns_number_total             8285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800032m-file.002.cif
_cod_data_source_block           1.trans-4
_cod_original_cell_volume        705.9(2)
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               4503550