Tripotassium tris(oxalato-κ^2^<i>O</i>,<i>O</i>')aluminate bis(hydrogen peroxide) hydrate, the first example of a cyclic hydrogen-bonded H~2~O~2~ dimer
Chohan, Sunil; Pritchard, Robin G.; Acta Crystallographica Section C 59 (2003) m187–m189; doi:10.1107/S0108270103006905

data_2013287
_publ_section_title
;
 Tripotassium tris(oxalato-\k^2^<i>O</i>,<i>O</i>')aluminate
 bis(hydrogen peroxide) hydrate, the first example of a cyclic
 hydrogen-bonded H~2~O~2~ dimer
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m187
_journal_page_last               m189
_journal_paper_doi               10.1107/S0108270103006905
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'K3 [Al (C2 O4)3], 1.75H2 O2, 0.25H2 O'
_chemical_formula_moiety         '3K 1+, C6 O12 Al1 3-, 1.75H2 O2, 0.25H2 O'
_chemical_formula_structural     'C6 O12 Al1, K3, H4 O3.75'
_chemical_formula_sum            'C6 H4 Al K3 O15.75'
_chemical_formula_weight         472.37
_chemical_name_common            'perhydrate aluminium oxalate system'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.9050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6194(2)
_cell_length_b                   19.3531(6)
_cell_length_c                   10.3668(4)
_cell_measurement_reflns_used    7200
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.00
_cell_volume                     1454.64(8)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7571
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.489
_refine_ls_extinction_coef       0.00282(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0101P)^2^+2.2968P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                2390
_reflns_number_total             3256
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1158.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013287