Ionic Cocrystals of Pharmaceutical Compounds: Sodium Complexes of Carbamazepine
Buist, Amanda R.; Kennedy, Alan R.; Crystal Growth & Design 14 (2014) 6508–; doi:10.1021/cg501400n

data_4512299
_publ_section_title
;
 Ionic Cocrystals of Pharmaceutical Compounds: Sodium Complexes of
 Carbamazepine
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6508
_journal_paper_doi               10.1021/cg501400n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C61 H54 I N8 Na O6'
_chemical_formula_weight         1145.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 134.626(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.3789(19)
_cell_length_b                   6.8157(2)
_cell_length_c                   20.8598(14)
_cell_measurement_reflns_used    3963
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.0470
_cell_measurement_theta_min      4.2490
_cell_volume                     2770.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5761
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.04
_diffrn_reflns_theta_min         6.48
_exptl_absorpt_coefficient_mu    5.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0590P)^2^+2.3791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                4037
_reflns_number_total             4078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg501400n_si_002.cif
_cod_data_source_block           naicdzrat
_cod_depositor_comments
'Adding full bibliography for 4512299--4512304.cif.'
_cod_original_cell_volume        2770.4(3)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4512299