#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/46/2014612.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_2014612
loop_
_publ_author_name
'Jack, Danielle R.'
'Zeller, Matthias'
'Wagner, Timothy R.'
_publ_section_title
;
 Doubled-cubic Ca₂NF
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i6
_journal_page_last               i8
_journal_paper_doi               10.1107/S0108270104026666
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ca2 N F'
_chemical_formula_moiety         'Ca2 F N'
_chemical_formula_sum            'Ca2 F N'
_chemical_formula_weight         113.17
_chemical_name_common            'calcium nitride fluoride'
_chemical_name_systematic
;
dicalcium nitride fluoride
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_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            16
_cell_length_a                   10.0215(8)
_cell_length_b                   10.0215(8)
_cell_length_c                   10.0215(8)
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.52
_cell_volume                     1006.46(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1997--2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXP in SHELXTL'
_computing_publication_material  'SHELXP in SHELXTL'
_computing_structure_refinement  'SHELXL97 in SHELXTL'
_computing_structure_solution    'SHELXS97 in SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2393
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.215
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.0855
_exptl_crystal_size_min          0.0790
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.387
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         83
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.387
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0283
_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)+(0.0109P)²+23.8669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                81
_reflns_number_total             83
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bc1056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-F 4vw 2vw'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2014612
_cod_database_fobs_code          2014612
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ca 0.50988(7) 0.74012(7) 0.50988(7) 0.0068(4) Uani d S 1 . . Ca
N 0.5000 0.5000 0.5000 0.0051(13) Uani d S 1 . . N
F1 0.5000 0.0000 0.5000 0.050(4) Uani d SP 0.913(14) . . F
F2 0.6250 0.1250 0.6250 0.005(12) Uani d SP 0.17(3) . . F
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F2 Ca N 97_666 . 121.94(2) no
F2 Ca N 97_666 76_456 121.94(2) yes
N Ca N . 76_456 94.61(3) yes
F2 Ca N 97_666 50_564 121.94(2) no
N Ca N . 50_564 94.61(3) no
N Ca N 76_456 50_564 94.61(3) no
F2 Ca F1 97_666 52_455 51.66(2) no
N Ca F1 . 52_455 89.732(4) no
N Ca F1 76_456 52_455 173.59(4) yes
N Ca F1 50_564 52_455 89.732(4) yes
F2 Ca F1 97_666 26_554 51.66(2) no
N Ca F1 . 26_554 89.732(4) no
N Ca F1 76_456 26_554 89.732(4) no
N Ca F1 50_564 26_554 173.59(4) no
F1 Ca F1 52_455 26_554 85.57(3) yes
F2 Ca F1 97_666 1_565 51.66(2) no
N Ca F1 . 1_565 173.59(4) no
N Ca F1 76_456 1_565 89.732(4) no
N Ca F1 50_564 1_565 89.732(4) no
F1 Ca F1 52_455 1_565 85.57(3) no
F1 Ca F1 26_554 1_565 85.57(3) no
F2 Ca Ca 97_666 27_645 144.7 no
N Ca Ca . 27_645 93.33(2) no
N Ca Ca 76_456 27_645 47.400(18) no
N Ca Ca 50_564 27_645 47.400(18) no
F1 Ca Ca 52_455 27_645 137.132(14) no
F1 Ca Ca 26_554 27_645 137.132(14) no
F1 Ca Ca 1_565 27_645 93.08(2) no
F2 Ca Ca 97_666 50_564 144.7 no
N Ca Ca . 50_564 47.400(18) no
N Ca Ca 76_456 50_564 93.33(2) no
N Ca Ca 50_564 50_564 47.400(18) no
F1 Ca Ca 52_455 50_564 93.08(2) no
F1 Ca Ca 26_554 50_564 137.132(14) no
F1 Ca Ca 1_565 50_564 137.132(14) no
Ca Ca Ca 27_645 50_564 60.0 no
F2 Ca Ca 97_666 76_456 144.7 no
N Ca Ca . 76_456 47.400(18) no
N Ca Ca 76_456 76_456 47.400(18) no
N Ca Ca 50_564 76_456 93.33(2) no
F1 Ca Ca 52_455 76_456 137.132(14) no
F1 Ca Ca 26_554 76_456 93.08(2) no
F1 Ca Ca 1_565 76_456 137.132(14) no
Ca Ca Ca 27_645 76_456 60.0 no
Ca Ca Ca 50_564 76_456 60.0 no
F2 Ca Ca 97_666 146_556 88.154(13) no
N Ca Ca . 146_556 42.600(18) no
N Ca Ca 76_456 146_556 93.19(2) no
N Ca Ca 50_564 146_556 137.013(12) no
F1 Ca Ca 52_455 146_556 86.81(2) no
F1 Ca Ca 26_554 146_556 47.132(14) no
F1 Ca Ca 1_565 146_556 132.538(18) no
Ca Ca Ca 27_645 146_556 122.593(18) no
Ca Ca Ca 50_564 146_556 90.0 no
Ca Ca Ca 76_456 146_556 62.627(18) no
F2 Ca Ca 97_666 172_655 88.154(13) no
N Ca Ca . 172_655 42.600(18) no
N Ca Ca 76_456 172_655 137.013(12) no
N Ca Ca 50_564 172_655 93.19(2) no
F1 Ca Ca 52_455 172_655 47.132(14) no
F1 Ca Ca 26_554 172_655 86.81(2) no
F1 Ca Ca 1_565 172_655 132.538(18) no
Ca Ca Ca 27_645 172_655 122.593(18) no
Ca Ca Ca 50_564 172_655 62.627(18) no
Ca Ca Ca 76_456 172_655 90.0 no
Ca Ca Ca 146_556 172_655 54.75(4) no
Ca N Ca 146_556 50_564 180.00(3) no
Ca N Ca 146_556 172_655 85.20(4) no
Ca N Ca 50_564 172_655 94.80(4) no
Ca N Ca 146_556 97_666 85.20(4) no
Ca N Ca 50_564 97_666 94.80(4) no
Ca N Ca 172_655 97_666 85.20(4) no
Ca N Ca 146_556 . 94.80(4) no
Ca N Ca 50_564 . 85.20(4) no
Ca N Ca 172_655 . 94.80(4) no
Ca N Ca 97_666 . 180.00(3) no
Ca N Ca 146_556 76_456 94.80(4) no
Ca N Ca 50_564 76_456 85.20(4) no
Ca N Ca 172_655 76_456 180.0 no
Ca N Ca 97_666 76_456 94.80(4) no
Ca N Ca . 76_456 85.20(4) no
Ca F1 Ca 148_655 1_545 85.74(3) no
Ca F1 Ca 148_655 97_666 94.26(3) no
Ca F1 Ca 1_545 97_666 180.0 no
Ca F1 Ca 148_655 52_455 180.0 no
Ca F1 Ca 1_545 52_455 94.26(3) no
Ca F1 Ca 97_666 52_455 85.74(3) no
Ca F1 Ca 148_655 26_554 85.74(3) no
Ca F1 Ca 1_545 26_554 94.26(3) no
Ca F1 Ca 97_666 26_554 85.74(3) no
Ca F1 Ca 52_455 26_554 94.26(3) no
Ca F1 Ca 148_655 122_646 94.26(3) no
Ca F1 Ca 1_545 122_646 85.74(3) no
Ca F1 Ca 97_666 122_646 94.26(3) no
Ca F1 Ca 52_455 122_646 85.74(3) no
Ca F1 Ca 26_554 122_646 180.0 no
Ca F2 Ca 171_566 148_655 109.5 no
Ca F2 Ca 171_566 122_646 109.5 no
Ca F2 Ca 148_655 122_646 109.5 no
Ca F2 Ca 171_566 97_666 109.5 no
Ca F2 Ca 148_655 97_666 109.5 no
Ca F2 Ca 122_646 97_666 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca F2 97_666 2.3412(12) yes
Ca N . 2.4105(7) yes
Ca N 76_456 2.4105(7) no
Ca N 50_564 2.4105(7) no
Ca F1 52_455 2.6081(8) yes
Ca F1 26_554 2.6081(8) no
Ca F1 1_565 2.6081(8) no
Ca Ca 27_645 3.263(2) yes
Ca Ca 50_564 3.263(2) no
Ca Ca 76_456 3.263(2) no
Ca Ca 146_556 3.5487(3) yes
Ca Ca 172_655 3.5487(3) no
N Ca 146_556 2.4105(7) no
N Ca 50_564 2.4105(7) no
N Ca 172_655 2.4105(7) no
N Ca 97_666 2.4105(7) no
N Ca 76_456 2.4105(7) no
F1 Ca 148_655 2.6081(8) no
F1 Ca 1_545 2.6081(8) no
F1 Ca 97_666 2.6081(8) no
F1 Ca 52_455 2.6081(8) no
F1 Ca 26_554 2.6081(8) no
F1 Ca 122_646 2.6081(8) no
F2 Ca 171_566 2.3412(12) no
F2 Ca 148_655 2.3412(12) no
F2 Ca 122_646 2.3412(12) no
F2 Ca 97_666 2.3412(12) no
