#------------------------------------------------------------------------------
#$Date: 2021-02-04 23:24:39 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261514 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/22/7242227.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_7242227
loop_
_publ_author_name
'Louis-Jean, James'
'Balasekaran, Samundeeswari M.'
'Lawler, Keith V.'
'Sanchis-Perucho, Adrián'
'Martínez-Lillo, José'
'Smith, Dean'
'Forster, Paul M.'
'Salamat, Ashkan'
'Poineau, Frederic'
_publ_section_title
;
 Coexistence of metamagnetism and slow relaxation of magnetization in
 ammonium hexafluoridorhenate
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              6353
_journal_page_last               6360
_journal_paper_doi               10.1039/D0RA10325J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'F6 Re, 2(N)'
_chemical_formula_sum            'F6 N2 Re'
_chemical_formula_weight         328.22
_chemical_name_common            (NH4)2[ReF6]
_chemical_name_systematic        'Ammonium Hexafluoridorhenate(IV)'
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_audit_update_record
;
2019-11-01 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.0150(10)
_cell_length_b                   6.0150(10)
_cell_length_c                   4.6800(10)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    127.(2)
_cell_measurement_theta_max      33.5148
_cell_measurement_theta_min      3.8561
_cell_volume                     146.64(5)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      127.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       ' 'φ and ω scans''
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1939
_diffrn_reflns_theta_full        30.64
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         3.91
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    20.764
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L.; Herbst-Irmer, R.; Sheldrick, G. M.; Stalke, D. (2015). J. Appl.
Cryst. 48, 3-10.
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    3.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             143
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.106
_refine_diff_density_max         2.638
_refine_diff_density_min         -2.899
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.457
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.457
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0336P)²+1.2468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                186
_reflns_number_total             186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra10325j2.cif
_cod_data_source_block           SMB_NH2ReF6_HF
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        146.64(6)
_cod_database_code               7242227
_shelx_res_file
;


    SMB_NH2ReF6_HF_0m_a.res created by SHELXL-2014/7


TITL SMB_NH2ReF6_HF_0m_a.res in P-3m1
REM Old TITL SMB_NH2ReF6_HF_0m in P-3m1
REM SHELXT solution in P-3m1
REM R1 0.046,  Rweak 0.344,  Alpha 0.014,  Orientation as input
REM Formula found by SHELXT:  F8 Re
CELL  0.71073   6.015   6.015   4.680   90.00   90.00  120.00
ZERR    1.000   0.001   0.001   0.001    0.00    0.00    0.00
LATT  1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM Y, X, -Z
SYMM X-Y, -Y, -Z
SYMM -X, -X+Y, -Z
SFAC F N RE
UNIT 6 2 1
TEMP -146.150
SIZE 0.106 0.14 0.319
L.S. 10
LIST 4
ACTA
OMIT 0 1 3
OMIT -1 1 3
OMIT -1 2 4
OMIT -4 4 5
OMIT -3 3 4
OMIT 0 0 1
OMIT -3 3 5
FMAP 2
PLAN 20
WGHT    0.033600    1.246800
FVAR       1.03533
RE1   3    0.000000    0.000000    0.000000    10.08333    0.01248    0.01248 =
         0.01276    0.00000    0.00000    0.00624
N1    2    0.666667    0.333333    0.703216    10.16667    0.01781    0.01781 =
         0.00879    0.00000    0.00000    0.00891
F1    1    0.312646    0.156323    0.232382    10.50000    0.01476    0.02180 =
         0.01791   -0.00240   -0.00480    0.00738
HKLF 4

REM  SMB_NH2ReF6_HF_0m_a.res in P-3m1
REM R1 =  0.0282 for     186 Fo > 4sig(Fo)  and  0.0282 for all     186 data
REM     12 parameters refined using      0 restraints

END

WGHT      0.0273      2.7461

REM Highest difference peak  2.638,  deepest hole -2.899,  1-sigma level  0.366
Q1    1   0.0000  0.0000  0.1245  10.16667  0.05    2.64
Q2    1   0.0772  0.1544  0.0307  10.50000  0.05    2.08
Q3    1   0.0000  0.0000  0.3305  10.16667  0.05    1.62
Q4    1   0.6667  0.3333  0.4627  10.16667  0.05    1.13
Q5    1   0.1763  0.0881  0.1952  10.50000  0.05    1.09
Q6    1   0.5007  0.0015  0.6355  10.50000  0.05    0.89
Q7    1   0.4993  0.5007  0.1163  10.50000  0.05    0.87
Q8    1   0.7484  0.2516  0.6337  10.50000  0.05    0.82
Q9    1   0.6667  0.3333  0.9088  10.16667  0.05    0.82
Q10   1   0.2697  0.2697  0.0000  10.50000  0.05    0.68
Q11   1   0.3252  0.1626  0.1106  10.50000  0.05    0.68
Q12   1   0.3653  0.3513  0.3943  11.00000  0.05    0.57
Q13   1   0.3985  0.0617 -0.0011  11.00000  0.05    0.52
Q14   1   0.4148  0.2534  0.3305  11.00000  0.05    0.52
Q15   1   0.7467  0.2533  0.7982  10.50000  0.05    0.52
Q16   1   0.2116  0.1058  0.5711  10.50000  0.05    0.52
Q17   1   0.3185  0.1592 -0.0988  10.50000  0.05    0.52
Q18   1   0.5684  0.1369  0.3135  10.50000  0.05    0.46
Q19   1   0.5459  0.2730  0.1996  10.50000  0.05    0.46
Q20   1   0.2410  0.2441  0.2289  11.00000  0.05    0.44
;
_shelx_res_checksum              46699
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
loop_
_atom_site_type_symbol
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re1 0 0 0 0.0126(3) Uani d T P S 1 . .
N N1 0.6667 0.3333 0.703(3) 0.015(2) Uani d T P S 1 . .
F F1 0.3126(10) 0.1563(5) 0.2324(11) 0.0189(10) Uani d T P S 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Re1 0.0125(3) 0.0125(3) 0.0128(4) 0.00624(15) 0 0
N1 0.018(3) 0.018(3) 0.009(5) 0.0089(17) 0 0
F1 0.015(2) 0.0218(18) 0.018(2) 0.0074(11) -0.005(2) -0.0024(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
Re Re -1.0185 7.2310 '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
F1 Re1 F1 7 9 92.1(2) ?
F1 Re1 F1 7 3 87.9(2) ?
F1 Re1 F1 9 3 180.0(3) ?
F1 Re1 F1 7 . 180.0 ?
F1 Re1 F1 9 . 87.9(2) ?
F1 Re1 F1 3 . 92.1(2) ?
F1 Re1 F1 7 8 92.1(2) ?
F1 Re1 F1 9 8 92.1(2) ?
F1 Re1 F1 3 8 87.9(2) ?
F1 Re1 F1 . 8 87.9(2) ?
F1 Re1 F1 7 2 87.9(2) ?
F1 Re1 F1 9 2 87.9(2) ?
F1 Re1 F1 3 2 92.1(2) ?
F1 Re1 F1 . 2 92.1(2) ?
F1 Re1 F1 8 2 180.0(3) ?
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
Re1 F1 7 1.958(5) ?
Re1 F1 9 1.958(5) ?
Re1 F1 3 1.958(5) ?
Re1 F1 . 1.958(5) ?
Re1 F1 8 1.958(5) ?
Re1 F1 2 1.958(5) ?
