Carbamazepine–2,2,2-trifluoroethanol (1/1)
Lohani, Sachin; Zhang, Yuegang; Chyall, Leonard J.; Mougin-Andres, Patricia; Muller, Francis X.; Grant, David J. W.; Acta Crystallographica, Section E 61 (2005) o1312–o1310; doi:10.1107/S1600536805010299

data_2205821
_publ_section_title
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Carbamazepine--2,2,2-trifluoroethanol (1/1)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1312
_journal_page_last               o1310
_journal_paper_doi               10.1107/S1600536805010299
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C15 H12 N2 O, C2 H3 F3 O'
_chemical_formula_moiety         'C15 H12 N2 O, C2 H3 F3 O'
_chemical_formula_sum            'C17 H15 F3 N2 O2'
_chemical_formula_weight         336.31
_chemical_name_common
;
Carbamazepine--2,2,2-trifluoroethanol (1/1)
;
_chemical_name_systematic
;
5H-dibenzo[b,f]azepine-5-carboxamide--2,2,2-trifluoroethanol (1/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.419(2)
_cell_angle_beta                 88.218(2)
_cell_angle_gamma                84.286(2)
_cell_formula_units_Z            4
_cell_length_a                   10.236(2)
_cell_length_b                   12.937(2)
_cell_length_c                   13.614(2)
_cell_measurement_reflns_used    2681
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.7
_cell_volume                     1589.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, ORTEP-3 for Windows (Farrugia, 1997) and MERCURY (Bruno <i>et
al.</i>, 2002)
;
_computing_structure_refinement  'SHELXL in SHELXTL'
_computing_structure_solution    'SHELXS in SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15796
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0726P)^2^+0.4499P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                4132
_reflns_number_total             5632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6047.cif
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-05-07

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2205821