Chiral co-crystal solid solution: structures, melting point phase diagram, and chiral enrichment of (ibuprofen)2(4,4-dipyridyl)
Chen, Shuang; Xi, Hanmi; Henry, Rodger F.; Marsden, Ian; Zhang, Geoff G. Z.; CrystEngComm 12 (2010) 1485–; doi:10.1039/b910662f

data_7211601
_publ_section_title
;
 Chiral co-crystal solid solution: structures, melting point phase
 diagram, and chiral enrichment of (ibuprofen)2(4,4-dipyridyl)
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1485
_journal_paper_doi               10.1039/b910662f
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C13 H18 O2), C10 H8 N2'
_chemical_formula_sum            'C36 H44 N2 O4'
_chemical_formula_weight         568.73
_space_group_IT_number           1
_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                94.133(5)
_cell_angle_beta                 90.210(3)
_cell_angle_gamma                104.275(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7162(12)
_cell_length_b                   11.563(3)
_cell_length_c                   24.621(5)
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.301
_cell_measurement_theta_min      2.973
_cell_volume                     1572.6(6)
_computing_cell_refinement       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Apex2 v2.1-4 (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows v2.01'
_computing_publication_material  'SHELXTL 6.3.1'
_computing_structure_refinement  'SHELXTL 6.3.1'
_computing_structure_solution    'SHELXTL 6.3.1'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEXII CCD'
_diffrn_measurement_method       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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14332
_diffrn_reflns_theta_full        24.31
_diffrn_reflns_theta_max         24.31
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    isor
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         10097
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.6685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                6344
_reflns_number_total             10097
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b910662f.txt
_cod_data_source_block           CSS-1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7211601