10,11-Dihydrocarbamazepine formic acid solvate
Johnston, Andrea; Florence, Alastair J.; Fernandes, Philippe; Shankland, Norman; Kennedy, Alan R.; Acta Crystallographica Section E 63 (2007) o1469–o1470; doi:10.1107/S1600536807008124

data_2212746
_publ_section_title
;
 10,11-Dihydrocarbamazepine formic acid solvate
;
_journal_coeditor_code           YA2039
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1469
_journal_page_last               o1470
_journal_paper_doi               10.1107/S1600536807008124
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H14 N2 O, C H2 O2'
_chemical_formula_moiety         'C15 H14 N2 O, C H2 O2'
_chemical_formula_sum            'C16 H16 N2 O3'
_chemical_formula_weight         284.31
_chemical_name_common
;
10,11-Dihydrocarbamazepine--formic acid (1/1)
;
_chemical_name_systematic
;10,11-dihydro-5H-dibenz[<i>b</i>,<i>f</i>]azepine-5-carboxamide--methanoic
 acid
(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.853(5)
_cell_angle_beta                 88.230(7)
_cell_angle_gamma                88.221(7)
_cell_formula_units_Z            2
_cell_length_a                   5.2298(4)
_cell_length_b                   9.3849(12)
_cell_length_c                   14.4858(18)
_cell_measurement_reflns_used    1893
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      2.9
_cell_volume                     706.28(14)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.075
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9817
_diffrn_reflns_theta_full        23.0
_diffrn_reflns_theta_max         23.0
_diffrn_reflns_theta_min         3.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_gt           0.049
_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^)+(0.0384P)^2^+0.1228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                1260
_reflns_number_total             1956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2039.cif
_cod_data_source_block           I
_cod_database_code               2212746
_cod_database_fobs_code          2212746