Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study
Kalaiarasi, Chinnasamy; Pavan, Mysore S.; Kumaradhas, Poomani; Acta Crystallographica Section B 72 (2016) 775–786; doi:10.1107/S2052520616010581

data_2107965
_publ_contact_author
;
 Dr. P. Kumaradhas
 Professor
 Department of Physics
 Periyar University, Salem 636011
 India
;
_publ_section_title
;
 Topological characterization of electron density, electrostatic potential
 and intermolecular interactions of 2-nitroimidazole: an experimental and
 theoretical study
;
_journal_coeditor_code           GW5044
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              775
_journal_page_last               786
_journal_paper_doi               10.1107/S2052520616010581
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C3 H3 N3 O2'
_chemical_formula_sum            'C3 H3 N3 O2'
_chemical_formula_weight         113.08
_chemical_name_common            2-nitroimidazole
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90.00
_cell_angle_beta                 115.710(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.32150(10)
_cell_length_b                   9.81060(10)
_cell_length_c                   6.75390(10)
_cell_measurement_reflns_used    15907
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      53.0480
_cell_measurement_theta_min      3.7080
_cell_volume                     437.095(12)
_computing_data_collection
;
'CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)'
_computing_cell_refinement        'CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)'
;
_computing_data_reduction
;
'CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)'
;
_computing_molecular_graphics    'XD2006   (Volkov et al, 2006)'
_computing_publication_material  'XD2006   (Volkov et al, 2006)'
_computing_structure_refinement  'XD2006   (Volkov et al, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         53.31
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.147
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_exptl_absorpt_process_details
;
'CrysAlisPro, Agilent Technologies,'
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.8146
_exptl_crystal_size_mid          0.2537
_exptl_crystal_size_min          0.2468
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_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.635
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.00003
_refine_ls_shift/su_mean         0.000
_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         0.046
_reflns_number_gt                4384
_reflns_number_total             5222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gw5044sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/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 
;
_cod_original_cell_volume        437.095(10)
_cod_original_sg_symbol_Hall     'P 1 21/c 1'
_cod_database_code               2107965