A three-dimensional hydrogen-bonded network in bis(4-hydroxyanilinium) selenate(VI) dihydrate
Janczak, Jan; Perpétuo, Genivaldo Julio; Acta Crystallographica Section C 65 (2009) o121–o122; doi:10.1107/S0108270109005782

data_2017008
_publ_section_title
;
 A three-dimensional hydrogen-bonded network in bis(4-hydroxyanilinium)
 selenate(VI) dihydrate
;
_journal_coeditor_code           GD3275
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o121
_journal_page_last               o122
_journal_paper_doi               10.1107/S0108270109005782
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '2C6 H8 N O +, Se O4 2-, 2H2 O'
_chemical_formula_moiety         '2(C6 H8 N O +), O4 Se 2-, 2(H2 O)'
_chemical_formula_sum            'C12 H20 N2 O8 Se'
_chemical_formula_weight         399.26
_chemical_name_systematic
;
bis(4-hydroxyanilinium) selenate(VI) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.632(6)
_cell_length_b                   6.5200(10)
_cell_length_c                   14.431(3)
_cell_measurement_reflns_used    1276
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.83
_cell_volume                     3331.1(10)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_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_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21626
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      1.59
_exptl_crystal_density_method    floatation
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                3056
_reflns_number_total             4283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3275.cif
_cod_data_source_block           I
_cod_original_cell_volume        3331.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017008
_cod_database_fobs_code          2017008