[Cu~2~(HF~2~)(H~2~O)~8~][FeF~6~]·2H~2~O
Le Bail, Armel; Mercier, Anne-Marie; Acta Crystallographica Section E 65 (2009) i23–i24; doi:10.1107/S1600536809006874

data_2221341
_publ_section_title
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 [Cu~2~(HF~2~)(H~2~O)~8~][FeF~6~]&#x00B7;2H~2~O
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_journal_coeditor_code           FI2069
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i23
_journal_page_last               i24
_journal_paper_doi               10.1107/S1600536809006874
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (H2 F) (H2 O1)8] [Fe F6], 2H2 O'
_chemical_formula_moiety         'Cu2 F2 H17 O8 3+, F6 Fe 3-, 2(H2 O)'
_chemical_formula_sum            'Cu2 F8 Fe H21 O10'
_chemical_formula_weight         516.12
_chemical_name_systematic
;
Di-\m-aqua-bis{triaquabis[hydrogen fluoride(0.5-)]dicopper(II)}
hexafluoridoferrate(III) 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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.37(4)
_cell_angle_beta                 106.89(5)
_cell_angle_gamma                94.26(3)
_cell_formula_units_Z            1
_cell_length_a                   6.659(2)
_cell_length_b                   7.450(3)
_cell_length_c                   8.377(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2.7
_cell_volume                     373.6(3)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1998)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1998)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1998)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1999) and <i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens AED2'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3303
_diffrn_reflns_theta_full        35.02
_diffrn_reflns_theta_max         35.02
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        15
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.908
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_description       platelet
_exptl_crystal_F_000             257
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.0456
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.628
_refine_ls_extinction_coef       0.0072(17)
_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   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                2044
_reflns_number_total             3303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2069.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221341
_cod_database_fobs_code          2221341