A new modification of diammonium hexafluorosilicate, (NH~4~)~2~SiF~6~
Fábry, Jan; Chval, Jindřich; Petříček, Vaclav; Acta Crystallographica Section E 57 (2001) i90–i91; doi:10.1107/S160053680101501X

data_2200772
_publ_section_title
;
 A new modification of diammonium hexafluorosilicate, (NH~4~)~2~SiF~6~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i90
_journal_page_last               i91
_journal_paper_doi               10.1107/S160053680101501X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '2(N H4), (Si F6)'
_chemical_formula_sum            'F6 H8 N2 Si'
_chemical_formula_weight         178.15
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.8955(10)
_cell_length_b                   5.8955(10)
_cell_length_c                   9.5990(10)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    290
_cell_measurement_theta_max      19.12
_cell_measurement_theta_min      8.485
_cell_volume                     288.93(8)
_computing_cell_refinement       KM4B8
_computing_data_reduction        'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  JANA2000
_computing_structure_solution    JANA2000
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  Kuma-4
_diffrn_measurement_method       w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0204
_diffrn_reflns_av_sigmaI/netI    .0093
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1682
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.99
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .4591
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             180
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .30
_refine_diff_density_max         .39
_refine_diff_density_min         -.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.70
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     31
_refine_ls_number_reflns         361
_refine_ls_R_factor_all          .0192
_refine_ls_R_factor_gt           .0178
_refine_ls_shift/su_max          .0001
_refine_ls_shift/su_mean         .0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0221
_reflns_number_gt                348
_reflns_number_total             361
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wn6052.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'F6 H8 N2 Si1'
_cod_database_code               2200772