data_2002962 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1999 _journal_volume B55 _journal_page_first 246 _journal_page_last 254 _publ_section_title ; Anhydrous Aminoguanidinium(2+) and Dihydrated Diaminoguanidinium(1+) Hexafluorosilicates: New Co-Products of Preparing Ferroelectric Aminoguanidinium(2+) Hexafluorozirconate ; loop_ _publ_author_name 'Ross II, Charles R.' 'Bauer, M.R.' 'Nielson, R.M' 'Abrahams, S.C.' _chemical_name_systematic ; aminoguanidinium(2+) hexafluorosilicate ; _chemical_name_common ? _chemical_formula_moiety 'C1 H8 N4,F6 Si' _chemical_formula_sum 'C H8 F6 N4 Si' _chemical_formula_weight 218.20 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_space_group_name_Hall '-P 2ab 2ac' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' _cell_length_a 10.42320(10) _cell_length_b 17.6675(2) _cell_length_c 7.53630(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1387.82(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 42.5 _cell_measurement_theta_max 47.5 _cell_measurement_temperature 293(2) _exptl_crystal_description blocky _exptl_crystal_colour 'colorless, clear' _exptl_crystal_size_max 0.290 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.160 _exptl_crystal_density_diffrn 2.089 _exptl_crystal_density_meas 2.11(3) _exptl_crystal_density_method pycnometry _exptl_crystal_F_000 880 _exptl_absorpt_coefficient_mu 3.888 _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_absorpt_correction_T_min 0.415 _exptl_absorpt_correction_T_max 0.595 _diffrn_ambient_temperature 293(2) _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type MACH3 _diffrn_measurement_method '\w - 2\q scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 3143 _diffrn_reflns_av_R_equivalents 0.0191 _diffrn_reflns_av_sigmaI/netI 0.0143 _diffrn_reflns_theta_min 4.93 _diffrn_reflns_theta_max 69.73 _diffrn_reflns_theta_full 69.73 _diffrn_measured_fraction_theta_max 0.856 _diffrn_measured_fraction_theta_full 0.856 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 9 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 7 _reflns_number_total 1315 _reflns_number_gt 1267 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0268 _refine_ls_R_factor_gt 0.0255 _refine_ls_wR_factor_ref 0.0653 _refine_ls_goodness_of_fit_ref 1.146 _refine_ls_restrained_S_all 1.146 _refine_ls_number_reflns 1315 _refine_ls_number_parameters 142 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.4906P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.215 _refine_diff_density_min -0.307 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0076(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' ; DRAWXTL (Finger and Kroeker, 1997), ORTEP-III (Burnett and Johnson, 1996) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Si 0.45067(3) 0.36631(2) 0.61337(5) 0.01893(15) Uani d . 1 . . Si F1 0.53956(8) 0.42962(5) 0.72439(12) 0.0304(2) Uani d . 1 . . F F2 0.39434(9) 0.43412(5) 0.48043(12) 0.0324(2) Uani d . 1 . . F F3 0.32849(8) 0.38265(6) 0.75852(12) 0.0357(2) Uani d . 1 . . F F4 0.50423(9) 0.29678(5) 0.75149(12) 0.0357(2) Uani d . 1 . . F F5 0.35997(8) 0.30235(5) 0.50833(11) 0.0311(2) Uani d . 1 . . F F6 0.57320(9) 0.34800(6) 0.47477(12) 0.0376(3) Uani d . 1 . . F C 0.61530(13) 0.40105(8) 0.10974(18) 0.0236(3) Uani d . 1 . . C N1 0.66326(14) 0.33835(8) 0.0451(2) 0.0353(3) Uani d . 1 . . N H1A 0.744(3) 0.3375(13) 0.028(3) 0.051(6) Uiso d . 1 . . H H1B 0.617(3) 0.3107(16) -0.008(4) 0.074(8) Uiso d . 1 . . H N2 0.68857(15) 0.45801(9) 0.1506(3) 0.0457(4) Uani d . 1 . . N H2A 0.773(3) 0.4530(13) 0.133(3) 0.055(6) Uiso d . 1 . . H H2B 0.657(2) 0.4968(15) 0.181(3) 0.055(7) Uiso d . 1 . . H N3 0.48640(12) 0.40978(7) 0.13244(17) 0.0236(3) Uani d . 1 . . N H3 0.4682(18) 0.4359(11) 0.206(3) 0.030(5) Uiso d . 1 . . H N4 0.40871(12) 0.34376(7) 0.12861(19) 0.0258(3) Uani d . 1 . . N H4A 0.396(2) 0.3328(12) 0.025(3) 0.042(6) Uiso d . 1 . . H H4B 0.332(2) 0.3565(13) 0.173(3) 0.052(6) Uiso d . 1 . . H H4C 0.441(2) 0.3017(14) 0.186(3) 0.057(6) Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si 0.0159(2) 0.0211(2) 0.0198(2) -0.00130(13) 0.00007(12) 0.00067(12) F1 0.0303(4) 0.0288(4) 0.0322(5) -0.0101(3) -0.0057(3) -0.0001(3) F2 0.0338(5) 0.0288(4) 0.0347(5) 0.0043(4) -0.0062(4) 0.0060(3) F3 0.0246(4) 0.0508(5) 0.0318(5) -0.0060(4) 0.0101(4) -0.0084(4) F4 0.0447(5) 0.0269(5) 0.0356(5) -0.0031(4) -0.0162(4) 0.0071(4) F5 0.0303(5) 0.0287(4) 0.0342(5) -0.0045(3) -0.0092(4) -0.0046(3) F6 0.0219(4) 0.0586(6) 0.0323(5) 0.0075(4) 0.0049(4) -0.0032(4) C 0.0201(6) 0.0266(7) 0.0241(7) 0.0000(5) -0.0012(5) 0.0001(5) N1 0.0189(6) 0.0376(7) 0.0494(9) 0.0000(5) 0.0018(6) -0.0158(6) N2 0.0260(8) 0.0304(7) 0.0808(12) -0.0038(6) -0.0019(7) -0.0134(7) N3 0.0209(6) 0.0229(6) 0.0270(6) 0.0013(5) 0.0008(5) -0.0054(5) N4 0.0192(6) 0.0287(6) 0.0296(7) -0.0026(5) 0.0006(5) 0.0026(5)