Effect of high pressure on the supramolecular structures of guanidinium based ferroelectrics
Szafrański, Marek; CrystEngComm  (2014) –; doi:10.1039/c4ce00697f

data_7215994
_publ_section_title
;
 Effect of high pressure on the supramolecular structures of guanidinium
 based ferroelectrics
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/c4ce00697f
_journal_year                    2014
_chemical_formula_moiety         'C H6 N3, B F4'
_chemical_formula_sum            'C H6 B F4 N3'
_chemical_formula_weight         146.90
_chemical_name_common            'guanidinium tetrafluoroborate'
_chemical_name_systematic        'guanidinium tetrafluoroborate'
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.3751(6)
_cell_length_b                   7.3751(6)
_cell_length_c                   8.1270(7)
_cell_measurement_reflns_used    465
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      4.06
_cell_volume                     382.82(6)
_computing_cell_refinement       CrysAlisRED
_computing_data_collection       CrysAlisCCD
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         1380000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.355
_diffrn_measured_fraction_theta_max 0.355
_diffrn_measurement_device_type  'Gemini A Ultra'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            470
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(5)
_refine_ls_extinction_coef       0.19(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         149
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+1.8136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                147
_reflns_number_total             149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00697f1.cif
_cod_data_source_block           gbf4_1_38
_cod_original_cell_volume        382.83(6)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7215994