4-(2-Methoxy-4-nitrophenyldiazenyl)phenol monohydrate
Xiu-Li You; Yan Zhang; De-Chun Zhang; Acta Crystallographica Section E 62 (2006) o668–o670; doi:10.1107/S1600536806001553

data_2208066
_publ_section_title
;
 4-(2-Methoxy-4-nitrophenyldiazenyl)phenol monohydrate
;
_journal_coeditor_code           GH6026
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o668
_journal_page_last               o670
_journal_paper_doi               10.1107/S1600536806001553
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H11 N3 O4, H2 O'
_chemical_formula_moiety         'C13 H11 N3 O4, H2 O'
_chemical_formula_sum            'C13 H13 N3 O5'
_chemical_formula_weight         291.26
_chemical_melting_point          499
_chemical_name_systematic
;
4-(2-Methoxy-4-nitrophenyldiazenyl)phenol monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.286(11)
_cell_angle_beta                 88.505(15)
_cell_angle_gamma                84.737(15)
_cell_formula_units_Z            2
_cell_length_a                   7.2392(18)
_cell_length_b                   8.6741(15)
_cell_length_c                   11.066(3)
_cell_measurement_reflns_used    2640
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     669.2(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7473
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.1914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                2568
_reflns_number_total             2996
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gh6026.cif
_cod_data_source_block           I
_cod_original_cell_volume        669.3(3)
_cod_database_code               2208066
_cod_database_fobs_code          2208066