Dihydronium tetrachromate(VI), (H~3~O)~2~Cr~4~O~13~
Kulikov, Vladislav; Meyer, Gerd; Acta Crystallographica Section E 69 (2013) i13–; doi:10.1107/S1600536813001608

data_2237421
_publ_section_title
;
 Dihydronium tetrachromate(VI), (H~3~O)~2~Cr~4~O~13~
;
_journal_coeditor_code           WM2714
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i13
_journal_paper_doi               10.1107/S1600536813001608
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(H3 O)2 Cr4 O13'
_chemical_formula_moiety         '3(H3 O +), Cr4 O13 2-'
_chemical_formula_sum            'Cr4 H6 O15'
_chemical_formula_weight         454.05
_chemical_name_common            'dihydronium tetrachromate'
_chemical_name_systematic
;
Dihydronium tetrachromate(VI)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.888(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9765(13)
_cell_length_b                   7.6431(8)
_cell_length_c                   9.3451(14)
_cell_measurement_reflns_used    1754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.9
_cell_volume                     640.80(15)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1997)'
_computing_data_collection       'IPDS (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS (Stoe & Cie, 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       '\f scans'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5900
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.374
_exptl_absorpt_correction_T_max  0.3136
_exptl_absorpt_correction_T_min  0.1205
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[<i>X-RED</i> (Stoe & Cie, 2001) and <i>X-SHAPE</i> (Stoe & Cie,
1999)]
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.576
_refine_ls_abs_structure_details 'Flack (1983), 1212 Friedel pairs'
_refine_ls_abs_structure_Flack   0.53(4)
_refine_ls_extinction_coef       0.083(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0842P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                2497
_reflns_number_total             2696
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2714.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2237421
_cod_database_fobs_code          2237421