A random forest model for predicting crystal packing of olanzapine solvates
Bhardwaj, Rajni M.; Reutzel-Edens, Susan M.; Johnston, Blair F.; Florence, Alastair J.; CrystEngComm 20 (2018) 3947–; doi:10.1039/C8CE00261D

data_7230548
_publ_section_title
;
 A random forest model for predicting crystal packing of olanzapine
 solvates
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3947
_journal_paper_doi               10.1039/C8CE00261D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C17 H20 N4 S, C3 H8 O'
_chemical_formula_sum            'C20 H28 N4 O S'
_chemical_formula_weight         372.52
_chemical_name_common            'Olanzapine propan-1-ol'
_chemical_name_systematic
; 
 2-Methyl-4-(4-methylpiperazin-1-yl)-10<i>H</i>-\
thieno[2,3-<i>b</i>][1,5]benzodiazepine propan-1-ol solvate 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_update_record
;
2016-05-10 deposited with the CCDC.
2018-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.342(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.217(3)
_cell_length_b                   13.069(4)
_cell_length_c                   14.918(5)
_cell_measurement_reflns_used    4767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.00
_cell_volume                     1983.3(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.1002
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13958
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          .305
_exptl_crystal_size_mid          .225
_exptl_crystal_size_min          .102
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                3028
_reflns_number_total             4954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00261d2.cif
_cod_data_source_block           olanzapinepropanol
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230548.cif.
;
_cod_original_cell_volume        1983.2(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7230548
_solvent_exptl_crystal_recrystallization_method 1-propanol