#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:00:45 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224389 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/91/7049151.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_7049151
loop_
_publ_author_name
'Li, Teng'
'Clulow, Rebecca'
'Bradford, Alasdair J.'
'Lee, Stephen L.'
'Slawin, Alexandra M. Z.'
'Lightfoot, Philip'
_publ_section_title
;
 A hybrid fluoride layered perovskite, (enH₂)MnF₄.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4784
_journal_page_last               4787
_journal_paper_doi               10.1039/c9dt00757a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C2 H10 F4 Mn N2'
_chemical_formula_weight         193.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-11-26 deposited with the CCDC.    2019-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.937(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1634(7)
_cell_length_b                   5.9917(5)
_cell_length_c                   5.9622(5)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     291.63(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type
;
SCXMini: Fixed Chi 2 circle
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            653
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         4.219
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    2.259
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1-G.M.Sheldrick
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_meas      Loop
_exptl_crystal_description       Block
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0249P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                631
_reflns_number_total             653
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00757a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049150--7049152.cif.
;
_cod_database_code               7049151
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_res_file
;
TITL shelxt_a.res in P2(1)/c
    shelx.res
    created by SHELXL-2016/6 at 15:44:32 on 15-Nov-2018
REM Old TITL  TENG92

REM SHELXT solution in P2(1)/c
REM R1 0.160,  Rweak 0.032,  Alpha 0.095,  Orientation a'=c, b'=-b, c'=a
REM Formula found by SHELXT:  Mn F2 C2 N2 O2

CELL  0.71075   8.1634   5.9917   5.9622   90.000   89.937   90.000
ZERR    2.000   0.0007   0.0005   0.0005    0.000    0.011    0.000
LATT  1
SYMM -X, 1/2+Y, 1/2-Z
SFAC MN F C N H
UNIT 2  8 4 4 20
L.S. 10
ACTA
BOND $H
HTAB
EQIV $6 x, -y+3/2, z-1/2
HTAB N1 F2_$6
HTAB N1 F1
EQIV $7 x, -y+3/2, z+1/2
HTAB N1 F1_$7
LIST 4
FMAP 2
PLAN 5
WGHT    0.024900
BASF   0.40066
FVAR      31.11592
MN1   1    0.500000    0.500000    0.500000    10.50000    0.00699    0.00679 =
         0.01029    0.00010    0.00004   -0.00015
F1    2    0.754300    0.542411    0.469561    11.00000    0.00804    0.01472 =
         0.01871    0.00036    0.00051   -0.00006
F2    2    0.527876    0.284641    0.784289    11.00000    0.01482    0.01071 =
         0.01467    0.00392   -0.00049   -0.00083
N1    4    0.769935    0.987717    0.511333    11.00000    0.00830    0.01312 =
         0.01584   -0.00027   -0.00057   -0.00010
AFIX  33
H1C   5    0.693087    1.060512    0.434901    11.00000   -1.50000
H1D   5    0.759455    0.841721    0.487889    11.00000   -1.50000
H1E   5    0.758739    1.016409    0.657008    11.00000   -1.50000
AFIX   0
C1    3    0.934909    1.062246    0.434647    11.00000    0.01008    0.01155 =
         0.01305    0.00139    0.00071   -0.00048
AFIX  23
H1A   5    0.946670    1.221572    0.458557    11.00000   -1.20000
H1B   5    0.947444    1.032602    0.275611    11.00000   -1.20000

AFIX   0
HKLF 5




REM  shelxt_a.res in P2(1)/c
REM R1 =  0.0202 for     631 Fo > 4sig(Fo)  and  0.0209 for all     653 data
REM     44 parameters refined using      0 restraints

END

WGHT      0.0235      0.0000

REM Instructions for potential hydrogen bonds
HTAB N1 F2_$6
HTAB N1 F1
HTAB N1 F1_$7
EQIV $8 x, y+1, z
HTAB N1 F2_$8
HTAB C1 F1_$8
HTAB C1 F1_$6

REM Highest difference peak  0.427,  deepest hole -0.377,  1-sigma level  0.066
Q1    1   1.0000  1.0000  0.5000  10.50000  0.05    0.43
Q2    1   0.6666  0.5018  0.4256  11.00000  0.05    0.30
Q3    1   0.4747  0.1463  0.8536  11.00000  0.05    0.26
Q4    1   0.4908  0.3488  0.6462  11.00000  0.05    0.23
Q5    1   0.4165  0.4109  0.4784  11.00000  0.05    0.22
;
_shelx_res_checksum              71363
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.500000 0.500000 0.500000 0.00802(12) Uani 1 2 d S . P
F1 F 0.75430(13) 0.54241(16) 0.4696(2) 0.0138(3) Uani 1 1 d . . .
F2 F 0.52788(12) 0.28464(15) 0.78429(17) 0.0134(2) Uani 1 1 d . . .
N1 N 0.76994(18) 0.9877(2) 0.5113(5) 0.0124(3) Uani 1 1 d . . .
H1C H 0.693087 1.060512 0.434901 0.019 Uiso 1 1 calc R U .
H1D H 0.759455 0.841721 0.487889 0.019 Uiso 1 1 calc R U .
H1E H 0.758739 1.016409 0.657008 0.019 Uiso 1 1 calc R U .
C1 C 0.9349(2) 1.0622(3) 0.4346(3) 0.0116(3) Uani 1 1 d . . .
H1A H 0.946670 1.221572 0.458557 0.014 Uiso 1 1 calc R U .
H1B H 0.947444 1.032602 0.275611 0.014 Uiso 1 1 calc R U .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.00699(18) 0.00679(17) 0.0103(2) 0.00010(11) 0.0000(4) -0.00015(11)
F1 0.0080(4) 0.0147(4) 0.0187(7) 0.0004(5) 0.0005(5) -0.0001(4)
F2 0.0148(4) 0.0107(4) 0.0147(4) 0.0039(4) -0.0005(4) -0.0008(4)
N1 0.0083(6) 0.0131(6) 0.0158(8) -0.0003(5) -0.0006(13) -0.0001(5)
C1 0.0101(8) 0.0115(7) 0.0130(8) 0.0014(6) 0.0007(7) -0.0005(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
F1 Mn1 F1 180.00(5) . 3_666
F1 Mn1 F2 92.03(4) . .
F1 Mn1 F2 87.97(4) 3_666 .
F1 Mn1 F2 87.97(4) . 3_666
F1 Mn1 F2 92.03(4) 3_666 3_666
F2 Mn1 F2 180.0 . 3_666
F1 Mn1 F2 86.57(4) . 4_565
F1 Mn1 F2 93.43(4) 3_666 4_565
F2 Mn1 F2 89.096(11) . 4_565
F2 Mn1 F2 90.904(10) 3_666 4_565
F1 Mn1 F2 93.43(4) . 2_656
F1 Mn1 F2 86.57(4) 3_666 2_656
F2 Mn1 F2 90.904(11) . 2_656
F2 Mn1 F2 89.095(10) 3_666 2_656
F2 Mn1 F2 180.0 4_565 2_656
Mn1 F2 Mn1 160.15(5) . 2_646
C1 N1 H1C 109.5 . .
C1 N1 H1D 109.5 . .
H1C N1 H1D 109.5 . .
C1 N1 H1E 109.5 . .
H1C N1 H1E 109.5 . .
H1D N1 H1E 109.5 . .
N1 C1 C1 109.20(19) . 3_776
N1 C1 H1A 109.8 . .
C1 C1 H1A 109.8 3_776 .
N1 C1 H1B 109.8 . .
C1 C1 H1B 109.8 3_776 .
H1A C1 H1B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 F1 2.0991(11) .
Mn1 F1 2.0991(11) 3_666
Mn1 F2 2.1426(9) .
Mn1 F2 2.1426(9) 3_666
Mn1 F2 2.1480(9) 4_565
Mn1 F2 2.1480(9) 2_656
N1 C1 1.490(2) .
N1 H1C 0.8900 .
N1 H1D 0.8900 .
N1 H1E 0.8900 .
C1 C1 1.515(3) 3_776
C1 H1A 0.9700 .
C1 H1B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1C F2 0.89 1.87 2.757(2) 177.9 4_575
N1 H1D F1 0.89 1.80 2.6828(16) 173.0 .
N1 H1E F1 0.89 1.90 2.741(4) 157.6 4_576
