#------------------------------------------------------------------------------
#$Date: 2016-03-23 19:41:30 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179419 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/16/4331663.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_4331663
loop_
_publ_author_name
'Christopher C. Underwood'
'Colin D. McMillen'
'Hongyu Chen'
'Jeffery N. Anker'
'Joseph W. Kolis'
_publ_contact_author_address
;
Department of Chemistry 
Clemson University 
Clemson, SC, 29634
USA
;
_publ_contact_author_email       kjoseph@clemson.edu
_publ_contact_author_fax         864-656-6613
_publ_contact_author_name        'Joseph W. Kolis'
_publ_contact_author_phone       864-656-4739
_publ_section_title
;
 Hydrothermal Chemistry, Structures, and Luminescence Studies of Alkali
 Hafnium Fluorides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              237
_journal_page_last               244
_journal_paper_doi               10.1021/ic301760a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'F19.92 Hf4 O4.08, 12(N)'
_chemical_formula_sum            'F19.92 Hf4 N12 O4.08'
_chemical_formula_weight         1325.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.4144(11)
_cell_length_b                   9.4144(11)
_cell_length_c                   9.4144(11)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      3.75
_cell_volume                     834.41(17)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC8S'
_diffrn_measurement_method       dtprofit.ref
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1929
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         3.75
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.535
_exptl_absorpt_correction_T_max  0.0386
_exptl_absorpt_correction_T_min  0.0386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.639
_exptl_crystal_description       cube
_exptl_crystal_F_000             583.9
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.058(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         66
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.291
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0259
_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)+(0.0489P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                66
_reflns_number_total             66
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301760a_si_004_5.cif
_cod_data_source_block           cu42fm3m
_cod_database_code               4331663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
Hf1 Hf 0.0000 0.0000 0.0000 0.0338(14) Uani 1 48 d S
N2 N 0.2500 0.2500 0.2500 0.054(6) Uani 1 24 d S
F1 F 0.0000 0.7921(15) 0.0000 0.141(10) Uani 0.83 8 d SP
O1 O 0.0000 0.7921(15) 0.0000 0.141(10) Uani 0.17 8 d SP
N1 N 0.5000 0.5000 0.5000 0.060(9) Uani 1 48 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O1 Hf1 F1 0.0 9_455 9_455
O1 Hf1 O1 180.0 9_455 105_655
F1 Hf1 O1 180.0 9_455 105_655
O1 Hf1 F1 90.0 9_455 5_554
F1 Hf1 F1 90.0 9_455 5_554
O1 Hf1 F1 90.0 105_655 5_554
O1 Hf1 F1 90.0 9_455 101_556
F1 Hf1 F1 90.0 9_455 101_556
O1 Hf1 F1 90.0 105_655 101_556
F1 Hf1 F1 180.0 5_554 101_556
O1 Hf1 F1 90.0 9_455 97_565
F1 Hf1 F1 90.0 9_455 97_565
O1 Hf1 F1 90.0 105_655 97_565
F1 Hf1 F1 90.0 5_554 97_565
F1 Hf1 F1 90.0 101_556 97_565
O1 Hf1 F1 180.0 9_455 105_655
F1 Hf1 F1 180.0 9_455 105_655
O1 Hf1 F1 0.0 105_655 105_655
F1 Hf1 F1 90.0 5_554 105_655
F1 Hf1 F1 90.0 101_556 105_655
F1 Hf1 F1 90.0 97_565 105_655
O1 Hf1 O1 90.0 9_455 1_545
F1 Hf1 O1 90.0 9_455 1_545
O1 Hf1 O1 90.0 105_655 1_545
F1 Hf1 O1 90.0 5_554 1_545
F1 Hf1 O1 90.0 101_556 1_545
F1 Hf1 O1 180.0 97_565 1_545
F1 Hf1 O1 90.0 105_655 1_545
O1 Hf1 O1 90.0 9_455 97_565
F1 Hf1 O1 90.0 9_455 97_565
O1 Hf1 O1 90.0 105_655 97_565
F1 Hf1 O1 90.0 5_554 97_565
F1 Hf1 O1 90.0 101_556 97_565
F1 Hf1 O1 0.0 97_565 97_565
F1 Hf1 O1 90.0 105_655 97_565
O1 Hf1 O1 180.0 1_545 97_565
O1 Hf1 O1 90.0 9_455 5_554
F1 Hf1 O1 90.0 9_455 5_554
O1 Hf1 O1 90.0 105_655 5_554
F1 Hf1 O1 0.0 5_554 5_554
F1 Hf1 O1 180.0 101_556 5_554
F1 Hf1 O1 90.0 97_565 5_554
F1 Hf1 O1 90.0 105_655 5_554
O1 Hf1 O1 90.0 1_545 5_554
O1 Hf1 O1 90.0 97_565 5_554
O1 Hf1 O1 90.0 9_455 101_556
F1 Hf1 O1 90.0 9_455 101_556
O1 Hf1 O1 90.0 105_655 101_556
F1 Hf1 O1 180.0 5_554 101_556
F1 Hf1 O1 0.0 101_556 101_556
F1 Hf1 O1 90.0 97_565 101_556
F1 Hf1 O1 90.0 105_655 101_556
O1 Hf1 O1 90.0 1_545 101_556
O1 Hf1 O1 90.0 97_565 101_556
O1 Hf1 O1 180.0 5_554 101_556
O1 Hf1 F1 90.0 9_455 1_545
F1 Hf1 F1 90.0 9_455 1_545
O1 Hf1 F1 90.0 105_655 1_545
F1 Hf1 F1 90.0 5_554 1_545
F1 Hf1 F1 90.0 101_556 1_545
F1 Hf1 F1 180.0 97_565 1_545
F1 Hf1 F1 90.0 105_655 1_545
O1 Hf1 F1 0.0 1_545 1_545
O1 Hf1 F1 180.0 97_565 1_545
O1 Hf1 F1 90.0 5_554 1_545
O1 Hf1 F1 90.0 101_556 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hf1 O1 1.957(14) 9_455
Hf1 F1 1.957(14) 9_455
Hf1 O1 1.957(14) 105_655
Hf1 F1 1.957(14) 5_554
Hf1 F1 1.957(14) 101_556
Hf1 F1 1.957(14) 97_565
Hf1 F1 1.957(14) 105_655
Hf1 O1 1.957(14) 1_545
Hf1 O1 1.957(14) 97_565
Hf1 O1 1.957(14) 5_554
Hf1 O1 1.957(14) 101_556
Hf1 F1 1.957(14) 1_545
F1 Hf1 1.957(14) 1_565
