High-<i>Z</i>' and twinning behavior in 3,4-dinitrobenzoic acid
Zeller, Matthias; Stouffer, Jake L.; Solomon, Virgil C.; Curtin, Larry S.; Acta Crystallographica Section C 67 (2011) o397–o404; doi:10.1107/S0108270111035797

data_2018261
_publ_section_title
;
 High-<i>Z</i>' and twinning behavior in 3,4-dinitrobenzoic acid
;
_journal_coeditor_code           SK3415
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o397
_journal_page_last               o404
_journal_paper_doi               10.1107/S0108270111035797
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H4 N2 O6'
_chemical_formula_moiety         'C7 H4 N2 O6'
_chemical_formula_sum            'C7 H4 N2 O6'
_chemical_formula_weight         212.12
_chemical_name_systematic
;
3,4-dinitrobenzoic acid
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.633(12)
_cell_angle_beta                 88.194(12)
_cell_angle_gamma                84.838(11)
_cell_formula_units_Z            8
_cell_length_a                   7.373(6)
_cell_length_b                   13.060(10)
_cell_length_c                   16.800(12)
_cell_measurement_reflns_used    1266
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.672
_cell_measurement_theta_min      2.77
_cell_volume                     1610(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction
;
SAINT  (Bruker, 2009) and TWINABS (Bruker, 2008;
Sheldrick, 2008)
;
_computing_molecular_graphics    'SHELXTL  (Bruker, 2003; Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Bruker, 2003; Sheldrick, 2008) and <i>publCIF</i>
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Bruker, 2003; Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34980
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.935026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7991
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+4.2636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                6572
_reflns_number_total             7991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3415.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2018261
_cod_database_fobs_code          2018261