Structure and dynamics studies of the short strong hydrogen bond in the 3,5-dinitrobenzoic acid–nicotinic acid molecular complex
Ford, Samantha J.; McIntyre, Garry J.; Johnson, Mark R.; Evans, Ivana Radosavljević; CrystEngComm 15 (2013) 7576–; doi:10.1039/c3ce40874d

data_7210895
_publ_section_title
;
 Structure and dynamics studies of the short strong hydrogen bond in the
 3,5-dinitrobenzoic acid--nicotinic acid molecular complex
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7576
_journal_paper_doi               10.1039/c3ce40874d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C13 H9 N3 O8'
_chemical_formula_weight         335.00
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.641(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.061(6)
_cell_length_b                   5.039(2)
_cell_length_c                   19.598(8)
_cell_measurement_temperature    30
_cell_volume                     1354.9(10)
_computing_cell_refinement       LAUEGEN
_computing_data_collection       VIVALDI
_computing_data_reduction        'INTEGRATE+, LAUE4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      30.0(2)
_diffrn_detector_area_resol_mean 0.072
_diffrn_measured_fraction_theta_full 0.730
_diffrn_measured_fraction_theta_max 0.730
_diffrn_measurement_device_type  'VIVALDI cylindrical image-plate detector'
_diffrn_measurement_method       Laue
_diffrn_radiation_monochromator  N/A
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ILL HFR'
_diffrn_radiation_type           'thermal neutrons'
_diffrn_radiation_wavelength     'thermal neutron spectrum'
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13847
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         72.0
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             509
_exptl_crystal_size_max          1.1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1958
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                1516
_reflns_number_total             3018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40874d.txt
_cod_data_source_block           35dbna_30c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '30(.2)' was changed to '30.0(2)'
- precision was estimated.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7210895