Solvent inclusion in the structural voids of form II carbamazepine: single-crystal X-ray diffraction, NMR spectroscopy and Hirshfeld surface analysis
Fabbiani, Francesca P. A.; Byrne, Lindsay T.; McKinnon, Joshua J.; Spackman, Mark A.; CrystEngComm 9 (2007) 728–; doi:10.1039/b708303n

data_7203009
_publ_section_title
;
 Solvent inclusion in the structural voids of form II carbamazepine:
 single-crystal X-ray diffraction, NMR spectroscopy and Hirshfeld
 surface analysis
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              728
_journal_paper_doi               10.1039/b708303n
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C15 H12 N2 O1, 0.1(C4 H8 O1)'
_chemical_formula_sum            'C15.4 H12 N2 O1.1'
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_space_group_IT_number           148
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_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
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_cell_measurement_theta_min      3
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_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -7
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_diffrn_reflns_theta_min         3.058
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_exptl_absorpt_coefficient_mu    0.084
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_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       needle
_exptl_crystal_F_000             2289.600
_exptl_crystal_recrystallization_method
'Recrystallisation by evaporation of THF solution'
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_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3202
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_refine_ls_R_factor_all          0.0688
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_refine_ls_shift/su_max          0.000544
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + ( 0.09P)^2^ + 5.46P]
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_max              22
_reflns_limit_h_min              -47
_reflns_limit_k_max              47
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_gt                2370
_reflns_number_total             3202
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          1.739(18)
_oxford_structure_analysis_title 'carba3_hex_int in R-3'
_cod_data_source_file            B708303N.txt
_cod_data_source_block           carbamazepine_II_THF_solvate
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5577.7(15)
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C15.40 H12 N2 O1.10'
_cod_database_code               7203009