Anhydrous ammonioguanidinium(2+) and dihydrated bis[aminoguanidinium(1+)] hexafluorosilicates: new co-products of preparing ferroelectric ammonioguanidinium(2+) hexafluorozirconate
Ross II, Charles R.; Bauer, M.R.; Nielson, R.M; Abrahams, S.C.; Acta Crystallographica Section B 55 (1999) 246–254; doi:10.1107/S0108768198013044

data_2002963
_publ_section_title
;
 Anhydrous ammonioguanidinium(2+) and dihydrated
 bis[aminoguanidinium(1+)] hexafluorosilicates: new co-products of
 preparing ferroelectric ammonioguanidinium(2+) hexafluorozirconate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              246
_journal_page_last               254
_journal_paper_doi               10.1107/S0108768198013044
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '2(C1 H7 N4),F6 Si,2(H2 O)'
_chemical_formula_sum            'C2 H18 F6 N8 O2 Si'
_chemical_formula_weight         328.33
_chemical_name_systematic
;
 diaminoguanidinium hexafluorosilicate 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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.723(2)
_cell_angle_beta                 82.745(2)
_cell_angle_gamma                89.243(3)
_cell_formula_units_Z            1
_cell_length_a                   6.51240(10)
_cell_length_b                   6.6952(2)
_cell_length_c                   8.0215(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.5
_cell_measurement_theta_min      42.5
_cell_volume                     327.348(17)
_computing_cell_refinement       'CAD4 EXPRESS (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD4 EXPRESS (Enraf-Nonius, 1988)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics
;
DRAWXTL (Finger and Kroeker, 1997),
ORTEP-III (Burnett and Johnson, 1996)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  MACH3
_diffrn_measurement_method       '\w - 2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2404
_diffrn_reflns_theta_full        69.79
_diffrn_reflns_theta_max         69.79
_diffrn_reflns_theta_min         5.89
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.487
_exptl_absorpt_correction_T_max  .61
_exptl_absorpt_correction_T_min  .45
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'colorless, clear'
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      1.670(10)
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             170
_exptl_crystal_size_max          .350
_exptl_crystal_size_mid          .310
_exptl_crystal_size_min          .170
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.219
_refine_ls_extinction_coef       0.043(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0295P)^2^+0.1278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                1224
_reflns_number_total             1239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            br0080.cif
_cod_data_source_block           hydrous
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+0.1278P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+0.1278P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        327.348(16)
_cod_database_code               2002963