Designing a new cocrystal of olanzapine drug and observation of concomitant polymorphism in a ternary cocrystal system
Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan; CrystEngComm 19 (2017) 355–; doi:10.1039/C6CE02227H

data_7227206
_publ_section_title
;
 Designing a new cocrystal of olanzapine drug and observation of
 concomitant polymorphism in a ternary cocrystal system
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              355
_journal_paper_doi               10.1039/C6CE02227H
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C17 H20 N4 S, C6 H6 O2, C7 H8'
_chemical_formula_sum            'C30 H34 N4 O2 S'
_chemical_formula_weight         514.67
_chemical_name_common            'Olanzapine-hydroquinone-toluene form II'
_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-2014/7
_audit_update_record
;
2016-10-20 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                88.561(2)
_cell_angle_beta                 85.685(2)
_cell_angle_gamma                81.729(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3202(10)
_cell_length_b                   10.5724(12)
_cell_length_c                   14.7777(16)
_cell_measurement_reflns_used    3903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.37
_cell_volume                     1436.8(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15380
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.249
_diffrn_reflns_theta_min         1.947
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5772
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0723P)^2^+0.6075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4141
_reflns_number_total             5772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02227h2.cif
_cod_data_source_block           ba31m
_cod_depositor_comments
'Adding full bibliography for 7227206--7227207.cif.'
_cod_database_code               7227206
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              89456