Carbamazepine <i>N,N</i>-dimethylformamide solvate
Johnston, Andrea; Florence, Alastair J.; Kennedy, Alan R.; Acta Crystallographica Section E 61 (2005) o1509–o1511; doi:10.1107/S1600536805012535

data_2205799
_publ_section_title
;
 Carbamazepine <i>N,N</i>-dimethylformamide solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1509
_journal_page_last               o1511
_journal_paper_doi               10.1107/S1600536805012535
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C15 H12 N2 O, C3 H7 N1 O'
_chemical_formula_moiety         'C15 H12 N2 O, C3 H7 N1 O'
_chemical_formula_sum            'C18 H19 N3 O2'
_chemical_formula_weight         309.36
_chemical_name_common            'carbamazepine N,N-dimethylformamide solvate'
_chemical_name_systematic        'carbamazepine N,N-dimethylformamide solvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.192(3)
_cell_angle_beta                 95.379(2)
_cell_angle_gamma                101.908(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7118(4)
_cell_length_b                   9.1503(4)
_cell_length_c                   11.6969(6)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.91
_cell_volume                     787.58(7)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'COLLECT (Hooft, 1988) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15107
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.208P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                2475
_reflns_number_total             3476
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg6004.cif
_cod_data_source_block           I
_cod_database_code               2205799
_cod_database_fobs_code          2205799