Nickel Bistrifluorostannate(II) Hexahydrate, [Ni(H~2~O)~6~](SnF~3~)~2~
Abrahams, I.; Donaldson, J. D.; Khan, Z. I.; Acta Crystallographica Section C 51 (1995) 345–346; doi:10.1107/S0108270194011340

data_2003247
_publ_section_title
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 Nickel Bistrifluorostannate(II) Hexahydrate, [Ni(H~2~O)~6~](SnF~3~)~2~
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              345
_journal_page_last               346
_journal_paper_doi               10.1107/S0108270194011340
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     '[Ni(H~2~O)~6~]^2+^ 2[SnF~3~]^-^'
_chemical_formula_sum            'F6 H12 Ni O6 Sn2'
_chemical_formula_weight         518.19
_chemical_name_common            'Nickel tin(II) fluoride hexahydrate'
_chemical_name_systematic
;
 Nickel bistrifluorostannate(II) hexaydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                77.51(7)
_cell_angle_beta                 72.59(10)
_cell_angle_gamma                78.50(13)
_cell_formula_units_Z            1
_cell_length_a                   6.799(20)
_cell_length_b                   6.938(7)
_cell_length_c                   7.011(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      17.764
_cell_measurement_theta_min      14.142
_cell_volume                     304.9(10)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD4 Software'
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 4-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0101
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1547
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.675
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.9264
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.822
_exptl_crystal_description       'triclinic prisms'
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.642
_refine_ls_extinction_coef       0.0396(21)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1995)'
_refine_ls_goodness_of_fit_all   1.099
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    'H---O distances fixed at 0.95(2) \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1389
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_obs          0.0214
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0316P)^2^ + 0.1582P],
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0566
_refine_ls_wR_factor_obs         0.0559
_reflns_number_observed          1283
_reflns_number_total             1389
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1092.cif
_cod_data_source_block           nisn
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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 'Empirical' changed to
'empirical' 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 
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_cod_original_formula_sum        'H12 F6 Ni O6 Sn2'
_cod_database_code               2003247