Aminoguanidinium(2+) Hexafluorozirconate Monohydrate: A Co-Product of Preparing the Ferroelectric Anhydrous Salt
Ross II, C. R.; Paulsen, B. L.; Nielson, R. M.; Abrahams, S. C.; Acta Crystallographica Section B 54 (1998) 417–423; doi:10.1107/S0108768197020090

data_2002952
_publ_section_title
;
 Aminoguanidinium(2+) Hexafluorozirconate Monohydrate: A Co-Product of
 Preparing the Ferroelectric Anhydrous Salt
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              417
_journal_page_last               423
_journal_paper_doi               10.1107/S0108768197020090
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'CN4H8 ZrF6 H2O'
_chemical_formula_sum            'C H10 F6 N4 O Zr'
_chemical_formula_weight         299.33
_chemical_name_common
'Aminoguanidinium hexafluorozirconate hydrate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.326(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3770(7)
_cell_length_b                   9.7522(6)
_cell_length_c                   13.8543(11)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12.0
_cell_volume                     1658.60(19)
_computing_cell_refinement       'XSCANS 2.1 (Siemens, 1993)'
_computing_data_collection       'XSCANS 2.1 (Siemens, 1993)'
_computing_data_reduction        'XSCANS (Siemens, 1993)'
_computing_molecular_graphics    'SHELXTL 5.0 (Siemens, 1995)'
_computing_publication_material  'SHELXTL 5.0 (Siemens, 1995)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0220
_diffrn_reflns_av_sigmaI/netI    .0331
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4811
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  .473
_exptl_absorpt_correction_T_min  .422
_exptl_absorpt_correction_type   'psi scans (Siemens, 1993)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_meas      2.31(4)
_exptl_crystal_density_method    'pycnometry at 295K'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .30
_refine_diff_density_max         .744
_refine_diff_density_min         -.692
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.119
_refine_ls_goodness_of_fit_obs   1.143
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          .0337
_refine_ls_R_factor_obs          .0299
_refine_ls_shift/esd_max         .005
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+1.7484P] where P=(Fo^2^+2Fc^2^)/3
(Siemens, 1995)
;
_refine_ls_wR_factor_all         .0870
_refine_ls_wR_factor_obs         .0842
_reflns_number_observed          3434
_reflns_number_total             3798
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br0070.cif
_cod_data_source_block           BR70
_cod_original_cell_volume        1658.60(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2002952