Targeted crystallisation of novel carbamazepine solvates based on a retrospective Random Forest classification
Johnston, Andrea; Johnston, Blair F.; Kennedy, Alan R.; Florence, Alastair J.; CrystEngComm 10 (2008) 23–; doi:10.1039/b713373a

data_7201712
_publ_section_title
;
 Targeted crystallisation of novel carbamazepine solvates based on a
 retrospective Random Forest classification
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              23
_journal_paper_doi               10.1039/b713373a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C20 H21 N3 O2'
_chemical_formula_weight         335.40
_chemical_name_common
;(5H-dibenz(b,f)azepine-5-carboxamide) N-methylpyrrolidine
solvate
;
_chemical_name_systematic
;
[5H-dibenz(b,f)azepine-5-carboxamide] N-methylpyrrolidine solvate
;
_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                 98.013(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5448(4)
_cell_length_b                   19.5119(10)
_cell_length_c                   11.8783(6)
_cell_measurement_reflns_used    3999
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1731.57(16)
_computing_data_collection       'Denzo & Collect'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22709
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       'triangular fragment'
_exptl_crystal_F_000             712
_exptl_crystal_preparation
;
recyrstallised by slow evaporation from N-methylpyrrolidone at 278 K.
;
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.6268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                2508
_reflns_number_total             3952
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b713373a.txt
_cod_data_source_block           CBZ-NMP
_cod_original_cell_volume        1731.57(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7201712