#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:00:45 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224389 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/91/7049150.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_7049150
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                 90.287(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1735(18)
_cell_length_b                   5.9868(13)
_cell_length_c                   5.9637(14)
_cell_measurement_reflns_used    969
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.5
_cell_volume                     291.82(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3454
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.265
_diffrn_reflns_theta_min         2.492
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1-G.M.Sheldrick
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_description       Prism
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.075(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0141
_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)+(0.0268P)²+0.0251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                517
_reflns_number_total             526
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00757a2.cif
_cod_data_source_block           shelx
_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               7049150
_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 11:07:36 on 15-Nov-2018
CELL  0.71075   8.1735   5.9868   5.9637   90.000   90.287   90.000
ZERR     2.00   0.0018   0.0013   0.0014    0.000    0.006    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  MN F C N H
UNIT   2 8 4 4 20
EQIV $6 x, y-1, z
HTAB N1 F1_$6
HTAB N1 F2
EQIV $7 x, -y+1/2, z-1/2
HTAB N1 F2_$7
OMIT 6 2 3
MERG   2
FMAP   2
PLAN   5
ACTA
HTAB
BOND
LIST   6
L.S.  10
WGHT    0.026800    0.025100
EXTI    0.075083
FVAR       1.17957
MN1   1    0.500000    0.500000    0.500000    10.50000    0.00525    0.00469 =
         0.00450   -0.00003   -0.00028    0.00000
F1    2    0.527630    0.785151    0.714881    11.00000    0.01023    0.00730 =
         0.00760   -0.00210    0.00015   -0.00052
F2    2    0.754580    0.457807    0.530334    11.00000    0.00709    0.00922 =
         0.00969    0.00008    0.00002    0.00035
N1    4    0.770522    0.012717    0.488547    11.00000    0.00664    0.00848 =
         0.00903   -0.00013   -0.00003   -0.00026
AFIX  33
H1A   5    0.693708   -0.059876    0.564687    11.00000   -1.50000
H1B   5    0.760405    0.158859    0.512055    11.00000   -1.50000
H1C   5    0.759087   -0.015855    0.342855    11.00000   -1.50000
AFIX   0
C1    3    0.934019   -0.062043    0.565076    11.00000    0.00639    0.00765 =
         0.00740    0.00089   -0.00093   -0.00016
AFIX  23
H1D   5    0.945147   -0.221580    0.541215    11.00000   -1.20000
H1E   5    0.946572   -0.032648    0.724186    11.00000   -1.20000
AFIX   0
HKLF    4




REM  shelxt_a.res in P2(1)/c
REM R1 =  0.0141 for     517 Fo > 4sig(Fo)  and  0.0142 for all     526 data
REM     44 parameters refined using      0 restraints

END

WGHT      0.0262      0.0235

REM Instructions for potential hydrogen bonds
HTAB N1 F1_$6
HTAB N1 F2
HTAB N1 F1_$7
HTAB N1 F2_$7
HTAB C1 F2_$6
EQIV $8 x, -y+1/2, z+1/2
HTAB C1 F2_$8

REM Highest difference peak  0.347,  deepest hole -0.250,  1-sigma level  0.066
Q1    1   1.0000  0.0000  0.5000  10.50000  0.05    0.35
Q2    1   0.4780  0.8234  0.7820  11.00000  0.05    0.19
Q3    1   0.5245  0.6727  0.7276  11.00000  0.05    0.19
Q4    1   0.5148  0.8392  0.7162  11.00000  0.05    0.18
Q5    1   0.5615  0.8391  0.8259  11.00000  0.05    0.18
;
_shelx_res_checksum              27407
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 0.00481(15) Uani 1 2 d S . P
F1 F 0.52763(7) 0.78515(10) 0.71488(10) 0.00837(19) Uani 1 1 d . . .
F2 F 0.75458(8) 0.45781(12) 0.53033(12) 0.00867(19) Uani 1 1 d . . .
N1 N 0.77052(15) 0.01272(14) 0.4885(2) 0.0081(3) Uani 1 1 d . . .
H1A H 0.693708 -0.059876 0.564687 0.012 Uiso 1 1 calc R U .
H1B H 0.760405 0.158859 0.512055 0.012 Uiso 1 1 calc R U .
H1C H 0.759087 -0.015855 0.342855 0.012 Uiso 1 1 calc R U .
C1 C 0.93402(12) -0.0620(2) 0.56508(17) 0.0071(2) Uani 1 1 d . . .
H1D H 0.945147 -0.221580 0.541215 0.009 Uiso 1 1 calc R U .
H1E H 0.946572 -0.032648 0.724186 0.009 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 0.0052(2) 0.0047(2) 0.0045(2) -0.00003(6) -0.00028(12) 0.00000(6)
F1 0.0102(3) 0.0073(3) 0.0076(3) -0.0021(2) 0.0001(2) -0.0005(2)
F2 0.0071(4) 0.0092(3) 0.0097(4) 0.0001(3) 0.0000(3) 0.0003(3)
N1 0.0066(6) 0.0085(6) 0.0090(7) -0.0001(3) 0.0000(5) -0.0003(3)
C1 0.0064(5) 0.0076(5) 0.0074(5) 0.0009(5) -0.0009(4) -0.0002(5)
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
F2 Mn1 F2 180.0 3_666 .
F2 Mn1 F1 88.16(3) 3_666 4_575
F2 Mn1 F1 91.84(3) . 4_575
F2 Mn1 F1 91.84(2) 3_666 2_646
F2 Mn1 F1 88.16(2) . 2_646
F1 Mn1 F1 180.0 4_575 2_646
F2 Mn1 F1 86.73(2) 3_666 3_666
F2 Mn1 F1 93.27(2) . 3_666
F1 Mn1 F1 90.851(18) 4_575 3_666
F1 Mn1 F1 89.149(19) 2_646 3_666
F2 Mn1 F1 93.26(3) 3_666 .
F2 Mn1 F1 86.74(2) . .
F1 Mn1 F1 89.149(18) 4_575 .
F1 Mn1 F1 90.851(18) 2_646 .
F1 Mn1 F1 180.0 3_666 .
Mn1 F1 Mn1 159.94(4) 2_656 .
N1 C1 C1 109.61(11) . 3_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 F2 2.1030(8) 3_666
Mn1 F2 2.1030(8) .
Mn1 F1 2.1449(6) 4_575
Mn1 F1 2.1449(6) 2_646
Mn1 F1 2.1458(6) 3_666
Mn1 F1 2.1458(6) .
N1 C1 1.4793(17) .
C1 C1 1.525(2) 3_756
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 H1A F1 0.89 1.88 2.7652(14) 177.8 1_545
N1 H1B F2 0.89 1.79 2.6795(13) 173.2 .
N1 H1C F2 0.89 1.90 2.7408(16) 157.8 4_565
