Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole
Kalaiarasi, Chinnasamy; Christy, George; Gonnade, Rajesh G.; Hathwar, Venkatesha R.; Kumaradhas, Poomani; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619011272

data_2108511
_publ_section_title
;
 Experimental and theoretical charge density, intermolecular interactions
 and electrostatic properties of metronidazole
;
_journal_coeditor_code           PX5015SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619011272
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C6  H9  N3  O3'
_chemical_formula_sum            'C6 H9 N3 O3'
_chemical_formula_weight         171.16
_chemical_name_systematic        Metronidazole
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-04-27
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
?

2019-09-06 # Formatted by IUCr publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.87850(10)
_cell_length_b                   8.63960(10)
_cell_length_c                   12.8573(2)
_cell_measurement_reflns_used    8459
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      51.42
_cell_measurement_theta_min      2.84
_cell_measurement_wavelength     0.71073
_cell_volume                     761.875(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0251
_diffrn_reflns_av_unetI/netI     0.029
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8459
_diffrn_reflns_theta_full        51.42
_diffrn_reflns_theta_max         51.42
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS(BRUKER, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         8459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                7409
_reflns_number_total             8459
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {ad13b94c-678a-454c-be6d-ff8382e04849}
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            px5015sup1.cif
_cod_data_source_block           I
_cod_database_code               2108511
_cod_database_fobs_code          2108511
_publcif_funding_html
;<span class="funder"><span class="fundref-name" 
data-id="">University Grants Commission- Rajiv Gandhi
National Senior Research Fellowship</span><span 
class="fundref-subname" data-id=""></span><span 
class="fundref-grant"></span>.</span>
;