Carbamazepine Co-crystallization with Pyridine Carboxamides: Rationalization by Complementary Phase Diagrams and Crystal Energy Landscapes
Habgood, Matthew; Deij, Menno A.; Mazurek, Jaroslaw; Price, Sarah L.; ter Horst, Joop H.; Crystal Growth & Design 10 (2010) 903–; doi:10.1021/cg901230b

data_4502452
_publ_section_title
;
 Carbamazepine Co-crystallization with Pyridine Carboxamides:
 Rationalization by Complementary Phase Diagrams and Crystal Energy
 Landscapes
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              903
_journal_paper_doi               10.1021/cg901230b
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C15 H12 N2 O, C6 H6 N2 O'
_chemical_formula_sum            'C21 H18 N4 O2'
_chemical_formula_weight         358.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.9461(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.16702(8)
_cell_length_b                   17.6378(3)
_cell_length_c                   19.7370(3)
_cell_measurement_temperature    298
_cell_volume                     1798.48(5)
_computing_cell_refinement       'TOPAS (Coelho, 2003)'
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'TOPAS (Coelho, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'enCifer (Cambridge Crystallographic Data Centre, 2004)'
_computing_structure_refinement  TOPAS
_computing_structure_solution    'TOPAS (Coelho, 2003)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            414
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             752
_pd_char_colour                  white
_pd_char_particle_morphology     'visible needles'
_pd_instr_location
'Avantium Technologies B.V. Zekeringstraat 29 1014BV Amsterdam'
_pd_meas_2theta_range_inc        0.01577
_pd_meas_2theta_range_max        55.0
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        3298
_pd_meas_scan_method             step
_pd_prep_temperature             298
_pd_proc_ls_background_function
;
Chebyshev polynomial
;
_pd_proc_ls_pref_orient_corr
;
A spherical harmonics-based preferred orientation correction (J\"arvinen,
1993) was applied with Topas during the Rietveld refinement.
;
_pd_proc_ls_profile_function
;
Fundamental parameters with axial divergence correction
;
_pd_proc_ls_prof_R_factor        0.0129
_pd_proc_ls_prof_wR_expected     0.0048
_pd_proc_ls_prof_wR_factor       0.0179
_pd_spec_mounting                '0.3 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              8
_pd_spec_size_equat              0.3
_pd_spec_size_thick              0.01
_refine_diff_density_max         0.6
_refine_diff_density_min         -0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.692
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    1
_refine_ls_number_parameters     96
_refine_ls_number_restraints     72
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg901230b_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4502452