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_2002962
_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         'C1 H8 N4,F6 Si'
_chemical_formula_sum            'C H8 F6 N4 Si'
_chemical_formula_weight         218.20
_chemical_name_systematic
;
 aminoguanidinium(2+) hexafluorosilicate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.42320(10)
_cell_length_b                   17.6675(2)
_cell_length_c                   7.53630(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.5
_cell_measurement_theta_min      42.5
_cell_volume                     1387.82(3)
_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 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  MACH3
_diffrn_measurement_method       '\w - 2\q scan'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3143
_diffrn_reflns_theta_full        69.73
_diffrn_reflns_theta_max         69.73
_diffrn_reflns_theta_min         4.93
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.888
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 using ABSPSI -
 Alcock, N.W. and Marks, P.J. (1994). J. Appl. Cryst. 27, 200
;
_exptl_crystal_colour            'colorless, clear'
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_meas      2.11(3)
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       blocky
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.307
_refine_ls_extinction_coef       0.0076(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0340P)^2^+0.4906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                1267
_reflns_number_total             1315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            br0080.cif
_cod_data_source_block           anhydrous
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.4906P] 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^)+(0.0340P)^2^+0.4906P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2002962