Crystal structure of (E)-4-(2-(4-(diethylamino)phenyl)diazen-1-ium-1-yl)benzenesulfonate monohydrate
Oh, In-Hwan; Park, Seong-Hun; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 409–410; doi:10.1515/ncrs-2015-0042

data_8106890
_publ_section_title
;
 Crystal structure of
 (E)-4-(2-(4-(diethylamino)phenyl)diazen-1-ium-1-yl)benzenesulfonate
 monohydrate
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              409
_journal_page_last               410
_journal_paper_doi               10.1515/ncrs-2015-0042
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C16 h19 N3 O3 S, H2 O'
_chemical_formula_sum            'C16 H21 N3 O4 S'
_chemical_formula_weight         351.42
_chemical_name_systematic
;
(E)-4-(2-(4-(diethylamino)phenyl)diazen-1-ium-1-yl)benzenesulfonate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                102.382(4)
_cell_angle_beta                 109.303(4)
_cell_angle_gamma                97.122(4)
_cell_formula_units_Z            2
_cell_length_a                   8.402(2)
_cell_length_b                   9.035(2)
_cell_length_c                   11.692(3)
_cell_measurement_reflns_used    2516
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.36
_cell_volume                     799.7(3)
_computing_cell_refinement       'Bruker SAINT [9]'
_computing_data_collection       'Bruker SMART [10]'
_computing_data_reduction        'Bruker SAINT [9]'
_computing_molecular_graphics
;
Diamond Version 3.2.e [13]
;
_computing_publication_material  'PublCIF [14]'
_computing_structure_refinement  'SHELXL-2014 [8]'
_computing_structure_solution    'WINGX SIR92 [12]'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4982
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_min         1.918
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_correction_T_min  0.9097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS [11]'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.2458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2835
_reflns_number_total             3593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0042_suppl.cif
_cod_data_source_block           oO3_25tr
_cod_database_code               8106890
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.995