Crystal Engineering of Isostructural Quaternary Multicomponent Crystal Forms of Olanzapine
Clarke, Heather D.; Hickey, Magali B.; Moulton, Brian; Perman, Jason A.; Peterson, Matthew L.; Wojtas, Łukasz; Almarsson, Örn; Zaworotko, Michael J.; Crystal Growth & Design 12 (2012) 4194–; doi:10.1021/cg3007052

data_4506554
_publ_section_title
;
 Crystal Engineering of Isostructural Quaternary Multicomponent Crystal
 Forms of Olanzapine
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4194
_journal_paper_doi               10.1021/cg3007052
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety
'2(C17 H20 N4 S), C7 H7 N O2, C5 H10 O2, 4(H2 O)'
_chemical_formula_sum            'C46 H65 N9 O8 S2'
_chemical_formula_weight         936.19
_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                 96.579(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1966(7)
_cell_length_b                   12.5375(6)
_cell_length_c                   27.4599(15)
_cell_measurement_temperature    100(2)
_cell_volume                     4855.4(4)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32711
_diffrn_reflns_theta_full        66.06
_diffrn_reflns_theta_max         66.06
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  0.9291
_exptl_absorpt_correction_T_min  0.8652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         8133
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1208P)^2^+0.7021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                5275
_reflns_number_total             8133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3007052_si_002.cif
_cod_data_source_block           olasam_b_0m
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4506554