[Cu~2~(HF~2~)(H~2~O)~8~][AlF~6~]·2H~2~O
Weil, Matthias; Acta Crystallographica Section E 65 (2009) i29–; doi:10.1107/S1600536809009702

data_2221284
_publ_section_title
;
 [Cu~2~(HF~2~)(H~2~O)~8~][AlF~6~]&#x00B7;2H~2~O
;
_journal_coeditor_code           BR2101
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i29
_journal_paper_doi               10.1107/S1600536809009702
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (H F2) (H2 O)8] [Al F6], 2H2 O'
_chemical_formula_structural     '[Cu2 (H F2) (H2 O)8] [Al F6], 2(H2 O)'
_chemical_formula_sum            'Al Cu2 F8 H21 O10'
_chemical_formula_weight         487.23
_chemical_name_systematic
;
octaaqua(hydrogendifluorido)dicopper(II) hexafluoridoaluminate dihydrate
;
_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                107.3360(10)
_cell_angle_beta                 106.7150(10)
_cell_angle_gamma                94.4540(10)
_cell_formula_units_Z            1
_cell_length_a                   6.6119(3)
_cell_length_b                   7.3410(3)
_cell_length_c                   8.3174(3)
_cell_measurement_reflns_used    3443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.713
_cell_volume                     363.15(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3899
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.541
_refine_ls_extinction_coef       0.059(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   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2013
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.1517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                1952
_reflns_number_total             2013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2101.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Al1 Cu2 F8 H21 O10'
_cod_database_code               2221284
_cod_database_fobs_code          2221284