Supramolecular Synthon Approach to Design Amorphous Solid Dispersions with Exceptional Physical Stability
Suryanarayanan, Raj; Duggirala, Naga Kiran; Li, Jinghan; N S, Krishna Kumar; Gopinath, Tata; Chemical Communications  (2019) –; doi:10.1039/C9CC02021G

data_7123236
_publ_section_title
;
 Supramolecular Synthon Approach to Design Amorphous Solid Dispersions
 with Exceptional Physical Stability
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02021G
_journal_year                    2019
_chemical_formula_moiety         'C12 H14 Cl N4, C3 H3 O2, C3 H4 O2'
_chemical_formula_sum            'C18 H21 Cl N4 O4'
_chemical_formula_weight         392.84
_chemical_name_common            18071z
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-11-20 deposited with the CCDC.    2019-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.657(2)
_cell_angle_beta                 95.471(2)
_cell_angle_gamma                102.874(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6312(4)
_cell_length_b                   12.1271(7)
_cell_length_c                   12.3925(7)
_cell_measurement_reflns_used    2998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.60
_cell_volume                     954.76(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15122
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.574
_diffrn_reflns_theta_min         2.602
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       Needle
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.5537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4775
_reflns_number_total             5797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02021g2.cif
_cod_data_source_block           18071z
_cod_database_code               7123236
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.968
_shelxl_version_number           2014/6
_shelx_res_checksum              78614