Studies <i>via</i> X-ray analysis on intermolecular interactions and energy frameworks based on the effects of substituents of three 4-aryl-2-methyl-1<i>H</i>-imidazoles of different electronic nature and their <i>in vitro</i> antifungal evaluation
Macías, Mario A.; Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Portilla, Jaime; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618014109

data_2021314
_publ_section_title
;
 Studies <i>via</i> X-ray analysis on intermolecular interactions and
 energy frameworks based on the effects of substituents of three
 4-aryl-2-methyl-1<i>H</i>-imidazoles of different electronic nature and
 their <i>in vitro</i> antifungal evaluation
;
_journal_coeditor_code           CU3134
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618014109
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C10 H9 Cl1 N2, 0.5H2 O1'
_chemical_formula_moiety         'C10 H9 Cl1 N2, 0.5(H2 O1)'
_chemical_formula_sum            'C10 H10 Cl N2 O0.5'
_chemical_formula_weight         201.65
_chemical_name_systematic
;
4-(4-Chlorophenyl)-2-methyl-1<i>H</i>-imidazole hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.573(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4027(15)
_cell_length_b                   18.093(2)
_cell_length_c                   11.1496(16)
_cell_measurement_reflns_used    680
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.4460
_cell_measurement_theta_min      3.6900
_cell_volume                     2055.9(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
PLATON (Spek, 2015)
;
_computing_structure_refinement
;
SHELXL-2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3072
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Agilent SuperNova Dual Source
diffractometer with an Atlas
detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49415
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.728
_diffrn_reflns_theta_min         2.995
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.262
_refine_ls_extinction_coef       0.0074(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4351
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.5486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                2801
_reflns_number_total             4351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3134sup1.cif
_cod_data_source_block           3b
_cod_depositor_comments
;

2019-09-06
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_sum        'C10 H10 Cl1 N2 O0.5'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     403.30
_cod_database_code               2021314
_cod_database_fobs_code          2021314
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              30849
_shelx_res_checksum              93310