Studying the Role of C═O···C═O, C═O···N–O, and N–O···N–O Dipole–Dipole Interactions in the Crystal Packing of 4-Nitrobenzoic Acid and 3,3′-Dinitrobenzophenone Polymorphs: An Experimental Charge Density Study
Thakur, Tejender S.; Singh, Shiv Shankar; Crystal Growth & Design 15 (2015) 3280–; doi:10.1021/acs.cgd.5b00408

data_4513189
_publ_section_title
;
 Studying the Role of C&#x2550;O&#x00B7;&#x00B7;&#x00B7;C&#x2550;O,
 C&#x2550;O&#x00B7;&#x00B7;&#x00B7;N--O, and
 N--O&#x00B7;&#x00B7;&#x00B7;N--O Dipole--Dipole Interactions in the
 Crystal Packing of 4-Nitrobenzoic Acid and
 3,3&#x2032;-Dinitrobenzophenone Polymorphs: An Experimental Charge
 Density Study
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3280
_journal_paper_doi               10.1021/acs.cgd.5b00408
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C13 H8 N2 O5'
_chemical_formula_sum            'C13 H8 N2 O5'
_chemical_formula_weight         272.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '24-Apr-04 T11:45:09-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                75.53(3)
_cell_angle_beta                 83.95(5)
_cell_angle_gamma                69.20(3)
_cell_formula_units_Z            2
_cell_length_a                   7.509(4)
_cell_length_b                   7.967(5)
_cell_length_c                   10.623(8)
_cell_measurement_reflns_used    472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.90
_cell_measurement_theta_min      3.00
_cell_volume                     575.2(7)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details
;
scan:
    Number of images: 240
               Slice: -45.0000 - 75.0000
         Image width: 0.5000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 0.0000
                 XTD: 40.0268
              2theta: -14.6030
scan:
    Number of images: 240
               Slice: -45.0000 - 75.0000
         Image width: 0.5000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 90.0000
                 XTD: 40.0268
              2theta: -14.6030
scan:
    Number of images: 240
               Slice: -45.0000 - 75.0000
         Image width: 0.5000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 180.0000
                 XTD: 40.0268
              2theta: -14.6030
scan:
    Number of images: 240
               Slice: -45.0000 - 75.0000
         Image width: 0.5000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 270.0000
                 XTD: 40.0268
              2theta: -14.6030
scan:
    Number of images: 240
               Slice: -65.0000 - 55.0000
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 0.0000
                 XTD: 40.0268
              2theta: -34.6030
scan:
    Number of images: 240
               Slice: -65.0000 - 55.0000
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 45.0000
                 XTD: 40.0268
              2theta: -34.6030
scan:
    Number of images: 240
               Slice: -65.0000 - 55.0000
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 90.0000
                 XTD: 40.0268
              2theta: -34.6030
scan:
    Number of images: 240
               Slice: -65.0000 - 55.0000
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 135.0000
                 XTD: 40.0268
              2theta: -34.6030
scan:
    Number of images: 240
               Slice: -65.0000 - 55.0000
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 180.0000
                 XTD: 40.0268
              2theta: -34.6030
scan:
    Number of images: 240
               Slice: -65.0000 - 55.0000
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 270.0000
                 XTD: 40.0268
              2theta: -34.6030
scan:
    Number of images: 240
               Slice: -105.0000 - 15.0000
         Image width: 0.5000
            Exp time: 40.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 0.0000
                 XTD: 40.0268
              2theta: -74.6030
scan:
    Number of images: 240
               Slice: -105.0000 - 15.0000
         Image width: 0.5000
            Exp time: 40.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 45.0000
                 XTD: 40.0268
              2theta: -74.6030
scan:
    Number of images: 240
               Slice: -105.0000 - 15.0000
         Image width: 0.5000
            Exp time: 40.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 90.0000
                 XTD: 40.0268
              2theta: -74.6030
scan:
    Number of images: 240
               Slice: -105.0000 - 15.0000
         Image width: 0.5000
            Exp time: 40.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 135.0000
                 XTD: 40.0268
              2theta: -74.6030
scan:
    Number of images: 240
               Slice: -105.0000 - 15.0000
         Image width: 0.5000
            Exp time: 40.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 180.0000
                 XTD: 40.0268
              2theta: -74.6030
scan:
    Number of images: 240
               Slice: -105.0000 - 15.0000
         Image width: 0.5000
            Exp time: 40.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 270.0000
                 XTD: 40.0268
              2theta: -74.6030

;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       XPlain
_diffrn_orient_matrix_UB_11      0.116163
_diffrn_orient_matrix_UB_12      0.011632
_diffrn_orient_matrix_UB_13      0.081676
_diffrn_orient_matrix_UB_21      -0.113394
_diffrn_orient_matrix_UB_22      0.016186
_diffrn_orient_matrix_UB_23      0.076825
_diffrn_orient_matrix_UB_31      0.010420
_diffrn_orient_matrix_UB_32      -0.096588
_diffrn_orient_matrix_UB_33      -0.004175
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51750
_diffrn_reflns_theta_full        57.89
_diffrn_reflns_theta_max         57.90
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_transf_matrix_11  0.116163
_diffrn_reflns_transf_matrix_12  0.011632
_diffrn_reflns_transf_matrix_13  0.081676
_diffrn_reflns_transf_matrix_21  -0.113394
_diffrn_reflns_transf_matrix_22  0.016186
_diffrn_reflns_transf_matrix_23  0.076825
_diffrn_reflns_transf_matrix_31  0.010420
_diffrn_reflns_transf_matrix_32  -0.096588
_diffrn_reflns_transf_matrix_33  -0.004175
_diffrn_source                   MicroMax003_Mo
_diffrn_source_current           0.6
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.9429
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             280.00
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.26
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         9921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.01979
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                10479
_reflns_number_total             14391
_reflns_shell_number_unique_all  14391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00408_si_004.cif
_cod_data_source_block           FORMII
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' 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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513189--4513191.cif.
;
_cod_database_code               4513189