#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (Fri 19 de Feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001527.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001527
loop_
_publ_author_name
'Ma\/luszy\'nska, H.'
_publ_section_title
;
 Structure of guanidinium hexafluorogallate, [C(NH~2~)~3~]~3~GaF~6~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1335
_journal_page_last               1336
_journal_paper_doi               10.1107/S0108270193000368
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C3 H12 F6 Ga N9'
_chemical_formula_weight         363.95
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.0730(10)
_cell_length_b                   14.0730(10)
_cell_length_c                   14.0730(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      22.3
_cell_volume                     2787.1(3)
_diffrn_measurement_device       'Syntex P21'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2272
_diffrn_reflns_theta_max         58
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.44
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      1.74
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       'x = 3.1E-4'
_refine_ls_extinction_method     'F~c~^*^ = F~c~(1-xF~c~^2^/sin\q)'
_refine_ls_goodness_of_fit_obs   0.9
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     83
_refine_ls_number_reflns         525
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s~F~^2^+0.0045F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          526
_reflns_number_total             638
_reflns_observed_criterion       I>=1.96\s(I)
_cod_data_source_file            ka1015.cif
_cod_data_source_block           ka1015_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s~F~^2^+0.0045F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s~F~^2^+0.0045F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2787.10(10)
_cod_database_code               2001527
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ga(1) 0 .5000 0 .146(3)
Ga(2) 0 .5000 .5000 .150(4)
F(1) 0.02690(10) .63020(10) .02370(10) .266(5)
F(2) .02050(10) .63090(10) .47370(10) .279(5)
C -.2337(2) .75140(10) .5261(3) .284(10)
N(1) -.1410(2) .7518(2) .52350(10) .410(10)
N(2) -.2802(2) .8312(2) .5398(2) .426(10)
N(3) -.2794(2) .6699(2) .5166(2) .417(10)
H(1) -.106(3) .803(2) .528(2) .487(9)
H(2) -.104(3) .704(3) .515(2) .541(10)
H(3) -.333(3) .827(2) .537(2) .310(8)
H(4) -.251(2) .880(2) .543(3) .398(10)
H(5) -.333(3) .672(3) .513(2) .497(11)
H(6) -.246(2) .630(3) .503(2) .426(13)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) C N(2) 119.9(2) yes
N(1) C N(3) 119.2(2) yes
N(2) C N(3) 120.9(3) yes
C N(1) H(1) 124(2) yes
C N(1) H(2) 127(3) yes
H(1) N(1) H(2) 108(4) yes
C N(2) H(3) 115(2) yes
C N(2) H(4) 119(2) yes
H(3) N(2) H(4) 126(3) yes
C N(3) H(5) 118(3) yes
C N(3) H(6) 111(3) yes
H(5) N(3) H(6) 129(2) yes
F(1) Ga(1) F(1) 90.7(3) yes
F(1) Ga(1) F(1) 180.0(3) yes
F(2) Ga(2) F(2) 90.7(3) yes
F(2) Ga(2) F(2) 180.0(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C N(1) 1.305(4) yes
C N(2) 1.314(3) yes
C N(3) 1.322(4) yes
N(1) H(1) 0.87(4) yes
N(1) H(2) 0.85(4) yes
N(2) H(3) 0.74(4) yes
N(2) H(4) 0.80(3) yes
N(3) H(5) 0.75(5) yes
N(3) H(6) 0.75(4) yes
Ga(1) F(1) 1.9010(10) yes
Ga(2) F(2) 1.9010(10) yes
F(1) F(1) 2.704(2) yes
F(1) F(1) 2.671(2) yes
F(2) F(2) 2.704(2) yes
F(2) F(2) 2.672(2) yes
