Controlling the Formation of Benzoic Acid: Isonicotinamide Molecular Complexes
Seaton, Colin C.; Parkin, Andrew; Wilson, Chick C.; Blagden, Nicholas; Crystal Growth & Design 9 (2009) 47–; doi:10.1021/cg701024c

data_4511186
_publ_section_title
;
 Controlling the Formation of Benzoic Acid: Isonicotinamide Molecular
 Complexes
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              47
_journal_paper_doi               10.1021/cg701024c
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C20 H18 N2 O5'
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_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
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_cell_formula_units_Z            4
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_cell_length_b                   12.661(6)
_cell_length_c                   14.354(6)
_cell_measurement_reflns_used    11629
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_computing_cell_refinement       'FSProcess in CrystalClear 1.3.6'
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_computing_data_reduction        'FSProcess in CrystalClear 1.3.6'
_computing_molecular_graphics    Mercury
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      220
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type
'Rigaku R-AXIS RAPID Image Plate Area Detector Diffractometer'
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_diffrn_reflns_limit_h_min       -11
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'FSProcess in CrystalClear 1.3.6'
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_exptl_crystal_description       needle
_exptl_crystal_F_000             768
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_refine_diff_density_max         0.45
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     None
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.13P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_k_min              -13
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_reflns_limit_l_min              0
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_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.42
_oxford_diffrn_Wilson_scale      0.13
_oxford_refine_ls_scale          3.43(10)
_oxford_structure_analysis_title 'solve in P-1'
_cod_data_source_file            2to1.cif
_cod_data_source_block           2to1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4511186