2-(2,4-Dinitrophenyl)-1-(pyridin-4-yl)ethanol monohydrate
Huang, Houshi; Wu, Zhichao; IUCrData 6 (2021) x201640–; doi:10.1107/S2414314620016405

data_1560251
_publ_section_title
;
 2-(2,4-Dinitrophenyl)-1-(pyridin-4-yl)ethanol monohydrate
;
_journal_coeditor_code           HB4371
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x201640
_journal_paper_doi               10.1107/S2414314620016405
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C13 H11 N3 O5, H2 O'
_chemical_formula_moiety         'C13 H11 N3 O5, H2 O'
_chemical_formula_sum            'C13 H13 N3 O6'
_chemical_formula_weight         307.26
_chemical_name_systematic
;
2-(2,4-Dinitrophenyl)-1-(pyridin-4-yl)ethanol monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.326(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.639(8)
_cell_length_b                   20.045(12)
_cell_length_c                   8.116(5)
_cell_measurement_reflns_used    6924
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.122
_cell_measurement_theta_min      2.559
_cell_volume                     1378.1(17)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
SMART (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10488
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.263
_diffrn_reflns_theta_min         2.032
_diffrn_source                   'sealed tube'
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.4306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                2531
_reflns_number_total             2889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4371sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1378.2(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560251
_cod_database_fobs_code          1560251
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              49426
_shelx_res_checksum              57899