Crystal Engineering of Novel Cocrystals of a Triazole Drug with 1,4-Dicarboxylic Acids
Julius F. Remenar; Sherry L. Morissette; Matthew L. Peterson; Brian Moulton; J. Michael MacPhee; Héctor R. Guzmán; Örn Almarsson; Journal of the American Chemical Society 125 (2003) 8456–8457; doi:10.1021/ja035776p

data_4113910
_publ_section_title
;
 Crystal Engineering of Novel Cocrystals of a Triazole Drug with
 1,4-Dicarboxylic Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8456
_journal_page_last               8457
_journal_paper_doi               10.1021/ja035776p
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C74 H82 Cl4 N16 O12'
_chemical_formula_weight         1529.36
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 105.133(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   30.145(4)
_cell_length_b                   5.7435(7)
_cell_length_c                   21.580(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3606.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21782
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.074
_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     481
_refine_ls_number_reflns         8427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1024P)^2^+5.9391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                5004
_reflns_number_total             8427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035776psi20030429_103139.cif
_cod_data_source_block           bdm12
_cod_database_code               4113910