#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:06:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180490 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/59/7215992.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7215992
loop_
_publ_author_name
'Szafrański, Marek'
_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                   7.3983(10)
_cell_length_b                   7.3983(10)
_cell_length_c                   8.346(2)
_cell_measurement_reflns_used    310
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      3.97
_cell_volume                     395.62(12)
_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         780000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.368
_diffrn_measured_fraction_theta_max 0.368
_diffrn_measurement_device_type  'Gemini A Ultra'
_diffrn_measurement_method       'φ- and ω-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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            342
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.102
_refine_diff_density_min         -0.121
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         145
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0362
_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/[σ²(Fo²)+(0.0655P)²+0.1003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                141
_reflns_number_total             145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00697f1.cif
_cod_data_source_block           gbf4_0_81
_cod_original_cell_volume        395.61(13)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7215992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C C 0.3333 0.6667 0.2732(10) 0.040(2) Uani 1 3 d S
N N 0.4124(5) 0.5415(6) 0.2714(8) 0.0491(16) Uani 1 1 d .
H0A H 0.3308 0.4085 0.2691 0.059 Uiso 1 1 calc R
H0B H 0.5455 0.5931 0.2726 0.059 Uiso 1 1 calc R
F1 F 0.9295(4) 0.1293(4) 0.2390(5) 0.0542(12) Uani 1 1 d .
F2 F 1.0000 0.0000 0.0172(7) 0.0551(16) Uani 1 3 d S
B B 1.0000 0.0000 0.1833(17) 0.039(2) Uani 1 3 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C 0.042(2) 0.042(2) 0.036(8) 0.000 0.000 0.0211(12)
N 0.047(2) 0.045(2) 0.062(5) 0.002(2) -0.007(2) 0.028(2)
F1 0.0614(17) 0.0542(18) 0.058(3) -0.0096(19) -0.0020(14) 0.0369(15)
F2 0.0572(19) 0.0572(19) 0.051(6) 0.000 0.000 0.0286(10)
B 0.038(3) 0.038(3) 0.041(9) 0.000 0.000 0.0188(15)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N C N 119.99(2) 3_565 2_665
N C N 119.99(2) 3_565 .
N C N 119.99(2) 2_665 .
F1 B F1 109.2(6) 3_765 2_645
F1 B F1 109.2(6) 3_765 .
F1 B F1 109.2(6) 2_645 .
F1 B F2 109.7(6) 3_765 .
F1 B F2 109.7(6) 2_645 .
F1 B F2 109.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C N 1.319(4) 3_565
C N 1.319(4) 2_665
C N 1.319(4) .
F1 B 1.379(6) .
F2 B 1.386(16) .
B F1 1.379(6) 3_765
B F1 1.379(6) 2_645
