#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:30:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179483 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/80/4338004.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_4338004
loop_
_publ_author_name
'Kögel, Julius F'
'Finger, Lars H.'
'Frank, Nicolas'
'Sundermeyer, Jörg'
_publ_section_title
;
 The New NH-Acid HN(C6F5)(C(CF3)3) and Its Crystalline and Volatile
 Alkaline and Earth Alkaline Metal Salts.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3839
_journal_paper_doi               10.1021/ic5001717
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C20 F28 Mg1 N2'
_chemical_formula_sum            'C20 F28 Mg N2'
_chemical_formula_weight         824.53
_chemical_name_common            Mg[N(C6F5)(C4F9)]2
_chemical_name_systematic
;
Magnesium-bis[(pentafluorophenyl)(nonafluoro-tert-butyl)amide]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                61.91(3)
_cell_angle_beta                 85.492(11)
_cell_angle_gamma                74.112(5)
_cell_formula_units_Z            1
_cell_length_a                   6.785(5)
_cell_length_b                   10.022(5)
_cell_length_c                   10.497(4)
_cell_measurement_reflns_used    9565
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.2
_cell_volume                     604.6(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5614
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  1.2918
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0460
_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)+(0.0888P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                1952
_reflns_number_total             2368
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic5001717_si_003.cif
_cod_data_source_block           fwsu044
_cod_depositor_comments
'Adding full bibliography for 4338000--4338004.cif.'
_cod_database_code               4338004
#BEGIN Tags that were not found in dictionaries:
_audit_contact_author            'Joerg Sundermeyer'
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mg1 Mg 0.0000 0.5000 0.5000 0.0224(3) Uani 1 2 d S
F1 F 0.0898(2) 0.01316(16) 0.78368(15) 0.0297(3) Uani 1 1 d .
F2 F 0.3710(3) -0.22752(17) 0.77194(17) 0.0383(4) Uani 1 1 d .
F3 F 0.7338(2) -0.18884(17) 0.65249(15) 0.0346(4) Uani 1 1 d .
F4 F 0.8176(2) 0.09281(18) 0.54903(15) 0.0321(4) Uani 1 1 d .
F5 F 0.5444(2) 0.33236(16) 0.56955(14) 0.0265(3) Uani 1 1 d .
F6 F 0.37202(19) 0.48229(16) 0.74987(14) 0.0271(3) Uani 1 1 d .
F7 F 0.08945(19) 0.60812(14) 0.61688(13) 0.0236(3) Uani 1 1 d .
F8 F 0.0994(2) 0.56623(16) 0.83808(14) 0.0283(3) Uani 1 1 d .
F9 F -0.21459(18) 0.48171(15) 0.67511(13) 0.0237(3) Uani 1 1 d .
F10 F -0.1976(2) 0.43048(18) 0.89881(14) 0.0306(3) Uani 1 1 d .
F11 F -0.1805(2) 0.24540(16) 0.84684(15) 0.0295(3) Uani 1 1 d .
F12 F 0.1799(2) 0.08222(15) 0.98789(14) 0.0281(3) Uani 1 1 d .
F13 F 0.1823(2) 0.26234(17) 1.04324(14) 0.0323(4) Uani 1 1 d .
F14 F 0.43205(19) 0.18565(16) 0.93261(14) 0.0270(3) Uani 1 1 d .
N1 N 0.1574(3) 0.3146(2) 0.67266(18) 0.0198(4) Uani 1 1 d .
C1 C 0.3073(3) 0.1819(2) 0.6804(2) 0.0193(4) Uani 1 1 d .
C2 C 0.2703(3) 0.0354(3) 0.7295(2) 0.0229(5) Uani 1 1 d .
C3 C 0.4128(4) -0.0883(3) 0.7227(2) 0.0258(5) Uani 1 1 d .
C4 C 0.5972(4) -0.0698(3) 0.6626(2) 0.0255(5) Uani 1 1 d .
C5 C 0.6404(3) 0.0728(3) 0.6114(2) 0.0237(5) Uani 1 1 d .
C6 C 0.4980(3) 0.1944(3) 0.6218(2) 0.0207(4) Uani 1 1 d .
C7 C 0.1159(3) 0.3443(2) 0.7949(2) 0.0181(4) Uani 1 1 d .
C8 C 0.1717(3) 0.4996(3) 0.7560(2) 0.0217(5) Uani 1 1 d .
C9 C -0.1211(3) 0.3724(3) 0.8106(2) 0.0211(5) Uani 1 1 d .
C10 C 0.2294(3) 0.2160(3) 0.9421(2) 0.0218(5) Uani 1 1 d .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
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
N1 Mg1 N1 180.0 . 2_566
N1 Mg1 F7 102.09(7) . 2_566
N1 Mg1 F7 77.91(7) 2_566 2_566
N1 Mg1 F7 77.91(7) . .
N1 Mg1 F7 102.09(7) 2_566 .
F7 Mg1 F7 180.00(4) 2_566 .
N1 Mg1 F9 102.94(7) . 2_566
N1 Mg1 F9 77.06(7) 2_566 2_566
F7 Mg1 F9 72.14(6) 2_566 2_566
F7 Mg1 F9 107.86(6) . 2_566
N1 Mg1 F9 77.06(7) . .
N1 Mg1 F9 102.94(7) 2_566 .
F7 Mg1 F9 107.86(6) 2_566 .
F7 Mg1 F9 72.14(6) . .
F9 Mg1 F9 180.0 2_566 .
N1 Mg1 C7 29.27(7) . .
N1 Mg1 C7 150.73(7) 2_566 .
F7 Mg1 C7 124.53(6) 2_566 .
F7 Mg1 C7 55.47(6) . .
F9 Mg1 C7 124.94(6) 2_566 .
F9 Mg1 C7 55.06(6) . .
N1 Mg1 C7 150.73(7) . 2_566
N1 Mg1 C7 29.27(7) 2_566 2_566
F7 Mg1 C7 55.47(6) 2_566 2_566
F7 Mg1 C7 124.53(6) . 2_566
F9 Mg1 C7 55.06(6) 2_566 2_566
F9 Mg1 C7 124.94(6) . 2_566
C7 Mg1 C7 180.000(1) . 2_566
C8 F7 Mg1 112.83(12) . .
C9 F9 Mg1 112.01(12) . .
C1 N1 C7 122.38(17) . .
C1 N1 Mg1 128.72(13) . .
C7 N1 Mg1 108.41(13) . .
C2 C1 C6 115.3(2) . .
C2 C1 N1 123.38(19) . .
C6 C1 N1 120.9(2) . .
F1 C2 C3 118.1(2) . .
F1 C2 C1 119.7(2) . .
C3 C2 C1 122.2(2) . .
F2 C3 C4 119.4(2) . .
F2 C3 C2 120.2(2) . .
C4 C3 C2 120.4(2) . .
F3 C4 C3 120.4(2) . .
F3 C4 C5 119.9(2) . .
C3 C4 C5 119.6(2) . .
F4 C5 C6 120.8(2) . .
F4 C5 C4 119.9(2) . .
C6 C5 C4 119.3(2) . .
F5 C6 C5 117.73(19) . .
F5 C6 C1 119.1(2) . .
C5 C6 C1 123.2(2) . .
N1 C7 C10 117.41(17) . .
N1 C7 C8 107.49(16) . .
C10 C7 C8 107.91(17) . .
N1 C7 C9 106.07(16) . .
C10 C7 C9 109.25(16) . .
C8 C7 C9 108.41(17) . .
C10 C7 Mg1 159.67(14) . .
C8 C7 Mg1 82.28(11) . .
C9 C7 Mg1 82.93(11) . .
F8 C8 F6 108.91(18) . .
F8 C8 F7 106.10(18) . .
F6 C8 F7 105.45(16) . .
F8 C8 C7 116.27(17) . .
F6 C8 C7 111.99(18) . .
F7 C8 C7 107.39(17) . .
F11 C9 F10 108.81(17) . .
F11 C9 F9 106.12(17) . .
F10 C9 F9 106.14(17) . .
F11 C9 C7 112.29(18) . .
F10 C9 C7 115.91(17) . .
F9 C9 C7 106.93(15) . .
F12 C10 F14 107.48(18) . .
F12 C10 F13 107.66(17) . .
F14 C10 F13 107.74(17) . .
F12 C10 C7 111.87(18) . .
F14 C10 C7 111.24(16) . .
F13 C10 C7 110.65(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N1 1.981(2) .
Mg1 N1 1.981(2) 2_566
Mg1 F7 2.1857(15) 2_566
Mg1 F7 2.1857(14) .
Mg1 F9 2.2227(14) 2_566
Mg1 F9 2.2227(14) .
Mg1 C7 2.792(2) .
Mg1 C7 2.792(2) 2_566
F1 C2 1.339(3) .
F2 C3 1.345(3) .
F3 C4 1.339(3) .
F4 C5 1.341(3) .
F5 C6 1.344(3) .
F6 C8 1.322(3) .
F7 C8 1.388(3) .
F8 C8 1.313(3) .
F9 C9 1.385(3) .
F10 C9 1.316(3) .
F11 C9 1.314(3) .
F12 C10 1.325(3) .
F13 C10 1.333(3) .
F14 C10 1.331(3) .
N1 C1 1.407(3) .
N1 C7 1.439(3) .
C1 C2 1.398(3) .
C1 C6 1.400(3) .
C2 C3 1.376(3) .
C3 C4 1.375(4) .
C4 C5 1.377(3) .
C5 C6 1.377(3) .
C7 C10 1.552(3) .
C7 C8 1.560(3) .
C7 C9 1.564(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N1 Mg1 F7 C8 -10.79(12) .
N1 Mg1 F7 C8 169.21(12) 2_566
F9 Mg1 F7 C8 -110.67(12) 2_566
F9 Mg1 F7 C8 69.33(12) .
C7 Mg1 F7 C8 9.91(11) .
C7 Mg1 F7 C8 -170.09(11) 2_566
N1 Mg1 F9 C9 9.20(13) .
N1 Mg1 F9 C9 -170.80(13) 2_566
F7 Mg1 F9 C9 107.92(13) 2_566
F7 Mg1 F9 C9 -72.08(13) .
C7 Mg1 F9 C9 -12.17(12) .
C7 Mg1 F9 C9 167.83(12) 2_566
F7 Mg1 N1 C1 44.57(19) 2_566
F7 Mg1 N1 C1 -135.43(19) .
F9 Mg1 N1 C1 -29.61(19) 2_566
F9 Mg1 N1 C1 150.39(19) .
C7 Mg1 N1 C1 -172.0(3) .
C7 Mg1 N1 C1 8.0(3) 2_566
F7 Mg1 N1 C7 -143.45(12) 2_566
F7 Mg1 N1 C7 36.55(12) .
F9 Mg1 N1 C7 142.37(12) 2_566
F9 Mg1 N1 C7 -37.63(12) .
C7 Mg1 N1 C7 180.0 2_566
C7 N1 C1 C2 84.8(3) .
Mg1 N1 C1 C2 -104.2(2) .
C7 N1 C1 C6 -103.1(2) .
Mg1 N1 C1 C6 67.8(3) .
C6 C1 C2 F1 -178.19(18) .
N1 C1 C2 F1 -5.7(3) .
C6 C1 C2 C3 1.0(3) .
N1 C1 C2 C3 173.4(2) .
F1 C2 C3 F2 -1.2(3) .
C1 C2 C3 F2 179.66(19) .
F1 C2 C3 C4 177.34(19) .
C1 C2 C3 C4 -1.8(3) .
F2 C3 C4 F3 0.3(3) .
C2 C3 C4 F3 -178.3(2) .
F2 C3 C4 C5 179.7(2) .
C2 C3 C4 C5 1.2(3) .
F3 C4 C5 F4 1.3(3) .
C3 C4 C5 F4 -178.18(19) .
F3 C4 C5 C6 179.70(19) .
C3 C4 C5 C6 0.3(3) .
F4 C5 C6 F5 -1.0(3) .
C4 C5 C6 F5 -179.39(18) .
F4 C5 C6 C1 177.30(19) .
C4 C5 C6 C1 -1.1(3) .
C2 C1 C6 F5 178.76(18) .
N1 C1 C6 F5 6.1(3) .
C2 C1 C6 C5 0.5(3) .
N1 C1 C6 C5 -172.2(2) .
C1 N1 C7 C10 -5.4(3) .
Mg1 N1 C7 C10 -178.04(14) .
C1 N1 C7 C8 116.3(2) .
Mg1 N1 C7 C8 -56.26(18) .
C1 N1 C7 C9 -127.9(2) .
Mg1 N1 C7 C9 59.55(17) .
C1 N1 C7 Mg1 172.6(2) .
N1 Mg1 C7 N1 180.0 2_566
F7 Mg1 C7 N1 44.98(15) 2_566
F7 Mg1 C7 N1 -135.02(15) .
F9 Mg1 C7 N1 -46.55(15) 2_566
F9 Mg1 C7 N1 133.45(15) .
N1 Mg1 C7 C10 5.0(4) .
N1 Mg1 C7 C10 -175.0(4) 2_566
F7 Mg1 C7 C10 50.0(4) 2_566
F7 Mg1 C7 C10 -130.0(4) .
F9 Mg1 C7 C10 -41.5(4) 2_566
F9 Mg1 C7 C10 138.5(4) .
N1 Mg1 C7 C8 126.83(18) .
N1 Mg1 C7 C8 -53.17(18) 2_566
F7 Mg1 C7 C8 171.81(10) 2_566
F7 Mg1 C7 C8 -8.19(10) .
F9 Mg1 C7 C8 80.28(12) 2_566
F9 Mg1 C7 C8 -99.72(12) .
N1 Mg1 C7 C9 -123.41(19) .
N1 Mg1 C7 C9 56.59(19) 2_566
F7 Mg1 C7 C9 -78.43(13) 2_566
F7 Mg1 C7 C9 101.57(13) .
F9 Mg1 C7 C9 -169.96(10) 2_566
F9 Mg1 C7 C9 10.04(10) .
Mg1 F7 C8 F8 -140.39(13) .
Mg1 F7 C8 F6 104.16(15) .
Mg1 F7 C8 C7 -15.42(18) .
N1 C7 C8 F8 164.16(18) .
C10 C7 C8 F8 -68.3(2) .
C9 C7 C8 F8 49.9(2) .
Mg1 C7 C8 F8 129.76(18) .
N1 C7 C8 F6 -69.7(2) .
C10 C7 C8 F6 57.8(2) .
C9 C7 C8 F6 176.00(16) .
Mg1 C7 C8 F6 -104.14(15) .
N1 C7 C8 F7 45.6(2) .
C10 C7 C8 F7 173.09(15) .
C9 C7 C8 F7 -68.70(19) .
Mg1 C7 C8 F7 11.16(13) .
Mg1 F9 C9 F11 -101.24(15) .
Mg1 F9 C9 F10 143.10(12) .
Mg1 F9 C9 C7 18.80(19) .
N1 C7 C9 F11 66.3(2) .
C10 C7 C9 F11 -61.1(2) .
C8 C7 C9 F11 -178.47(16) .
Mg1 C7 C9 F11 102.13(16) .
N1 C7 C9 F10 -167.75(17) .
C10 C7 C9 F10 64.8(2) .
C8 C7 C9 F10 -52.6(2) .
Mg1 C7 C9 F10 -131.96(17) .
N1 C7 C9 F9 -49.7(2) .
C10 C7 C9 F9 -177.11(16) .
C8 C7 C9 F9 65.5(2) .
Mg1 C7 C9 F9 -13.87(14) .
N1 C7 C10 F12 -62.5(2) .
C8 C7 C10 F12 175.95(16) .
C9 C7 C10 F12 58.3(2) .
Mg1 C7 C10 F12 -66.3(4) .
N1 C7 C10 F14 57.7(2) .
C8 C7 C10 F14 -63.8(2) .
C9 C7 C10 F14 178.50(17) .
Mg1 C7 C10 F14 53.9(5) .
N1 C7 C10 F13 177.47(17) .
C8 C7 C10 F13 55.9(2) .
C9 C7 C10 F13 -61.8(2) .
Mg1 C7 C10 F13 173.7(3) .
