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_7227207
_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 I'
_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                72.725(2)
_cell_angle_beta                 74.290(2)
_cell_angle_gamma                65.743(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6675(14)
_cell_length_b                   11.6121(15)
_cell_length_c                   13.0639(17)
_cell_measurement_reflns_used    6709
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.29
_cell_volume                     1388.1(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      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.938
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15885
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.236
_diffrn_reflns_theta_min         1.657
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+0.3147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5247
_reflns_number_total             6432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02227h2.cif
_cod_data_source_block           ba30m
_cod_depositor_comments
'Adding full bibliography for 7227206--7227207.cif.'
_cod_database_code               7227207
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.954
_shelx_res_checksum              90565