Inter- and Intramolecular Interactions in Crystalline 2-Nitrobenzoic Acid-An Experimental and Theoretical QTAIM Analysis.
Zhurov, Vladimir V.; Pinkerton, A. Alan; The journal of physical chemistry. A 119 (2015) 13092–13100; doi:10.1021/acs.jpca.5b10027

data_1540706
_publ_contact_author
;
A. Alan Pinkerton
;
_publ_section_title
;
 Inter- and Intramolecular Interactions in Crystalline 2-Nitrobenzoic
 Acid-An Experimental and Theoretical QTAIM Analysis.
;
_journal_issue                   52
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              13092
_journal_page_last               13100
_journal_paper_doi               10.1021/acs.jpca.5b10027
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         'C7 H5 N O4'
_chemical_formula_sum            'C7 H5 N O4'
_chemical_formula_weight         167.12
_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_type_scat_source           'Volkov et al, (2006)'
_cell_angle_alpha                68.856(3)
_cell_angle_beta                 86.708(2)
_cell_angle_gamma                70.864(3)
_cell_formula_units_Z            2
_cell_length_a                   4.9472(2)
_cell_length_b                   7.4767(3)
_cell_length_c                   10.3691(3)
_cell_measurement_reflns_used    62471
_cell_measurement_temperature    20.0(1)
_cell_measurement_theta_max      68.85
_cell_measurement_theta_min      2.13
_cell_volume                     337.15(2)
_computing_cell_refinement       'Otwinowski & Minor (1997)'
_computing_data_collection       'CrystalClear, (2005)'
_computing_data_reduction
;
Zhurova et al,(1999), Zhurov et al,(2008), Blessing, (1995,1997)
;
_computing_molecular_graphics    'Volkov et al, (2006), Stash, (2002,2005)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'Sheldrick (2008)'
_diffrn_ambient_temperature      20.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device       'Rigaku R-axis Rapid'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62471
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         68.85
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       prism
_exptl_crystal_F_000             172.0
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.190
_refine_ls_extinction_coef       0.072(4)
_refine_ls_extinction_expression
;
Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0140
_refine_ls_R_Fsqd_factor         0.0158
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0020P)^2^+0.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0160
_reflns_number_gt                9250
_reflns_number_total             10723
_reflns_threshold_expression
; 
I>3\s, non-overlapped & non-partial reflections
;
_cod_data_source_file            jp5b10027_si_002.cif
_cod_data_source_block           2-nitrobenzoic_acid_20K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1540706.cif.
;
_cod_database_code               1540706