10,11-Dihydrocarbamazepine–formamide solvate (1/1)
Johnston, Andrea; Florence, Alastair J.; Fernandes, Philippe; Shankland, Norman; Kennedy, Alan R.; Acta Crystallographica Section E 63 (2007) o3888–o3889; doi:10.1107/S1600536807041049

data_2215298
_publ_section_title
;
 10,11-Dihydrocarbamazepine--formamide solvate (1/1)
;
_journal_coeditor_code           WN2194
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3888
_journal_page_last               o3889
_journal_paper_doi               10.1107/S1600536807041049
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H14 N2 O , C H3 N O'
_chemical_formula_moiety         'C15 H14 N2 O , C H3 N O'
_chemical_formula_sum            'C16 H17 N3 O2'
_chemical_formula_weight         283.33
_chemical_name_common            'Dihydrocarbamazepine formamide'
_chemical_name_systematic
;
10,11-dihydro-<i>5H</i>-dibenz[<i>b,f</i>]azepine-5-carboxamide--formamide
solvate (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.363(3)
_cell_angle_beta                 83.630(3)
_cell_angle_gamma                70.847(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4690(4)
_cell_length_b                   9.0215(4)
_cell_length_c                   10.3137(4)
_cell_measurement_reflns_used    3115
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     716.61(6)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
;
COLLECT (Nonius, 1998) 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      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.106
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16142
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         13441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0738
_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^)+(0.0295P)^2^+2.9523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                7956
_reflns_number_total             13441
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2194.cif
_cod_data_source_block           I
_cod_original_cell_volume        716.61(5)
_cod_database_code               2215298
_cod_database_fobs_code          2215298