#------------------------------------------------------------------------------
#$Date: 2022-02-08 01:42:51 +0200 (Tue, 08 Feb 2022) $
#$Revision: 272847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/43/7244365.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_7244365
loop_
_publ_author_name
'Sakamoto, Hikaru'
'Ito, Akitaka'
'Ohtani, Masataka'
_publ_section_title
;
 Unusual ligand substitution of a metal-organic framework with distorted
 metal--ligand coordination
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00060A
_journal_year                    2022
_chemical_formula_moiety         'C14 H14 F4 N2 O6 Zn'
_chemical_formula_sum            'C14 H14 F4 N2 O6 Zn'
_chemical_formula_weight         447.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-25
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-12-10 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.438(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5208(3)
_cell_length_b                   16.3781(5)
_cell_length_c                   12.7517(4)
_cell_measurement_reflns_used    7608
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.6460
_cell_measurement_theta_min      2.0670
_cell_volume                     1723.36(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  95.00   0.50    2.26    --   12.40  33.00 -58.00  154
  2  ω    -64.00  43.00   0.50    2.26    --   12.40 -33.00 142.00  214
  3  ω     62.00  88.00   0.50    2.26    --   12.40 178.00  60.00   52
  4  ω    -23.00  32.00   0.50    2.26    --  -13.03 -99.00  30.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0815486000
_diffrn_orient_matrix_UB_12      -0.0137571000
_diffrn_orient_matrix_UB_13      -0.0149238000
_diffrn_orient_matrix_UB_21      0.0100663000
_diffrn_orient_matrix_UB_22      -0.0118661000
_diffrn_orient_matrix_UB_23      -0.0514243000
_diffrn_orient_matrix_UB_31      0.0251739000
_diffrn_orient_matrix_UB_32      -0.0393178000
_diffrn_orient_matrix_UB_33      0.0207292000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10354
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.487
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.141
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0287
_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)+(0.0360P)²+0.9552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3159
_reflns_number_total             3511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00060a2.cif
_cod_data_source_block           kuths4-80s_dmf_1
_cod_original_cell_volume        1723.35(10)
_cod_database_code               7244365
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C64 H56 F16 O24 Zn4 '
_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.
;
_diffrn_oxdiff_digest_frames
;
01a6546908cc423f5d4da9c4631c9fc4ba00530abfd
;
_diffrn_oxdiff_digest_hkl
;
013f385fcfcb45a1823cd22bd96338b1df8f4e
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00L(H00L)
2.b Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00C), C00P(H00D,H00E,H00F), C00Q(H00G,H00I,H00J)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.214
_oxdiff_exptl_absorpt_empirical_full_min 0.742
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.36103(3) 0.21760(2) 0.30738(2) 0.01572(8) Uani 1 1 d . . . . .
F002 F 0.45716(16) 0.46121(7) 0.81694(9) 0.0253(3) Uani 1 1 d . . . . .
F003 F 0.09785(15) 0.57640(7) 0.51438(10) 0.0251(3) Uani 1 1 d . . . . .
F004 F 0.18423(16) 0.46632(7) 0.38488(9) 0.0263(3) Uani 1 1 d . . . . .
F005 F 0.23121(17) 0.57249(7) 0.73221(10) 0.0284(3) Uani 1 1 d . . . . .
O006 O 0.52923(18) 0.14191(8) 0.39233(11) 0.0206(3) Uani 1 1 d . . . . .
O007 O 0.30161(18) 0.29784(8) 0.40261(11) 0.0193(3) Uani 1 1 d . . . . .
O008 O 0.54341(19) 0.26735(8) 0.66574(11) 0.0210(3) Uani 1 1 d . . . . .
O009 O 0.69548(18) 0.36662(8) 0.75854(11) 0.0216(3) Uani 1 1 d . . . . .
O00A O 0.45096(18) 0.25639(9) 0.18963(11) 0.0217(3) Uani 1 1 d . . . . .
O00B O 0.55830(17) 0.34137(8) 0.44763(11) 0.0205(3) Uani 1 1 d . . . . .
N00C N 0.6544(2) 0.07888(10) 0.54817(13) 0.0194(4) Uani 1 1 d . . . . .
N00D N 0.4619(2) 0.27014(9) 0.01626(13) 0.0190(4) Uani 1 1 d . . . . .
C00E C 0.3688(2) 0.40336(11) 0.53220(15) 0.0147(4) Uani 1 1 d . . . . .
C00F C 0.4179(2) 0.34270(11) 0.45572(14) 0.0146(4) Uani 1 1 d . . . . .
C00G C 0.4428(2) 0.40298(11) 0.64347(15) 0.0147(4) Uani 1 1 d . . . . .
C00H C 0.5569(3) 0.13455(11) 0.49293(16) 0.0186(4) Uani 1 1 d . . . . .
H00H H 0.504793 0.171056 0.531310 0.022 Uiso 1 1 calc R . . . .
C00I C 0.3949(3) 0.46092(11) 0.70855(15) 0.0169(4) Uani 1 1 d . . . . .
C00J C 0.5688(3) 0.33937(12) 0.69216(15) 0.0163(4) Uani 1 1 d . . . . .
C00K C 0.2777(3) 0.51817(11) 0.66648(16) 0.0181(4) Uani 1 1 d . . . . .
C00L C 0.3912(3) 0.24414(12) 0.09014(15) 0.0184(4) Uani 1 1 d . . . . .
H00L H 0.291805 0.215161 0.068044 0.022 Uiso 1 1 calc R . . . .
C00M C 0.2091(2) 0.51963(11) 0.55712(16) 0.0175(4) Uani 1 1 d . . . . .
C00N C 0.2544(3) 0.46203(11) 0.49128(15) 0.0169(4) Uani 1 1 d . . . . .
C00O C 0.3925(3) 0.25480(13) -0.09936(16) 0.0235(5) Uani 1 1 d . . . . .
H00A H 0.469668 0.223376 -0.128732 0.035 Uiso 1 1 calc GR . . . .
H00B H 0.369920 0.306968 -0.137822 0.035 Uiso 1 1 calc GR . . . .
H00C H 0.291539 0.223820 -0.108781 0.035 Uiso 1 1 calc GR . . . .
C00P C 0.6864(3) 0.07297(13) 0.66598(17) 0.0304(5) Uani 1 1 d . . . . .
H00D H 0.801077 0.084456 0.698535 0.046 Uiso 1 1 calc GR . . . .
H00E H 0.660341 0.017771 0.686058 0.046 Uiso 1 1 calc GR . . . .
H00F H 0.619194 0.112710 0.692328 0.046 Uiso 1 1 calc GR . . . .
C00Q C 0.7396(3) 0.02192(13) 0.49444(18) 0.0283(5) Uani 1 1 d . . . . .
H00G H 0.684482 0.019048 0.417283 0.042 Uiso 1 1 calc GR . . . .
H00I H 0.740429 -0.032318 0.527038 0.042 Uiso 1 1 calc GR . . . .
H00J H 0.851278 0.040637 0.502790 0.042 Uiso 1 1 calc GR . . . .
C00R C 0.6148(3) 0.31420(16) 0.0475(2) 0.0283(5) Uani 1 1 d . . . . .
H00K H 0.640(4) 0.338(2) -0.018(3) 0.075(11) Uiso 1 1 d . . . . .
H00M H 0.690(5) 0.279(2) 0.072(3) 0.058(11) Uiso 1 1 d . . . . .
H00N H 0.605(4) 0.359(2) 0.092(3) 0.075(11) Uiso 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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0622
0 -2 1 0.1661
0 1 0 0.1204
0 0 1 0.2170
0 0 -1 0.2170
1 -1 -1 0.0943
1 2 -2 0.1555
1 1 -2 0.1441
1 0 -2 0.1366
1 -1 -2 0.1380
1 -2 -2 0.1313
-1 2 2 0.1414
-1 2 1 0.1093
-1 0 2 0.1384
-2 1 2 0.0685
1 0 -1 0.0791
1 0 2 0.2620
1 2 2 0.2660
1 -1 2 0.2595
-1 1 -2 0.2542
0 -1 0 0.0843
-1 -2 1 0.0821
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
_geom_angle_publ_flag
O007 Zn01 O006 110.17(6) . . ?
O007 Zn01 O009 113.34(6) . 4_565 ?
O007 Zn01 O00A 118.30(6) . . ?
O009 Zn01 O006 95.61(6) 4_565 . ?
O00A Zn01 O006 104.63(6) . . ?
O00A Zn01 O009 111.93(6) . 4_565 ?
C00H O006 Zn01 122.83(13) . . ?
C00F O007 Zn01 115.50(12) . . ?
C00J O009 Zn01 112.82(12) . 4_666 ?
C00L O00A Zn01 125.76(14) . . ?
C00H N00C C00P 121.86(17) . . ?
C00H N00C C00Q 121.05(17) . . ?
C00Q N00C C00P 117.05(17) . . ?
C00L N00D C00O 121.66(18) . . ?
C00L N00D C00R 120.35(18) . . ?
C00R N00D C00O 117.98(17) . . ?
C00G C00E C00F 121.31(17) . . ?
C00N C00E C00F 119.66(16) . . ?
C00N C00E C00G 118.97(17) . . ?
O007 C00F C00E 114.37(17) . . ?
O00B C00F O007 125.93(17) . . ?
O00B C00F C00E 119.69(17) . . ?
C00E C00G C00J 120.82(16) . . ?
C00I C00G C00E 118.50(17) . . ?
C00I C00G C00J 120.66(17) . . ?
O006 C00H N00C 123.30(18) . . ?
F002 C00I C00G 121.00(17) . . ?
F002 C00I C00K 117.23(16) . . ?
C00K C00I C00G 121.72(18) . . ?
O008 C00J O009 125.38(18) . . ?
O008 C00J C00G 119.29(18) . . ?
O009 C00J C00G 115.33(16) . . ?
F005 C00K C00I 120.27(17) . . ?
F005 C00K C00M 120.28(18) . . ?
C00M C00K C00I 119.45(17) . . ?
O00A C00L N00D 121.98(19) . . ?
F003 C00M C00K 120.24(17) . . ?
F003 C00M C00N 120.18(17) . . ?
C00K C00M C00N 119.58(18) . . ?
F004 C00N C00E 121.02(17) . . ?
F004 C00N C00M 117.23(17) . . ?
C00E C00N C00M 121.73(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O006 1.9974(14) . ?
Zn01 O007 1.9402(13) . ?
Zn01 O009 1.9602(14) 4_565 ?
Zn01 O00A 1.9543(14) . ?
F002 C00I 1.351(2) . ?
F003 C00M 1.342(2) . ?
F004 C00N 1.341(2) . ?
F005 C00K 1.348(2) . ?
O006 C00H 1.251(2) . ?
O007 C00F 1.283(2) . ?
O008 C00J 1.231(2) . ?
O009 C00J 1.275(2) . ?
O00A C00L 1.260(2) . ?
O00B C00F 1.226(2) . ?
N00C C00H 1.314(3) . ?
N00C C00P 1.462(3) . ?
N00C C00Q 1.454(3) . ?
N00D C00L 1.310(3) . ?
N00D C00O 1.467(3) . ?
N00D C00R 1.456(3) . ?
C00E C00F 1.522(2) . ?
C00E C00G 1.402(3) . ?
C00E C00N 1.376(3) . ?
C00G C00I 1.388(3) . ?
C00G C00J 1.513(3) . ?
C00I C00K 1.378(3) . ?
C00K C00M 1.371(3) . ?
C00M C00N 1.381(3) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -0.0000 1.0000 0.0666 -0.0615 -0.0044
-0.0000 -2.0000 1.0000 0.0126 -0.0277 0.0994
0.0000 1.0000 0.0000 -0.0138 -0.0119 -0.0393
-0.0000 0.0000 1.0000 -0.0149 -0.0514 0.0207
0.0000 -0.0000 -1.0000 0.0149 0.0514 -0.0207
1.0000 -1.0000 -1.0000 -0.0529 0.0734 0.0438
1.0000 2.0000 -2.0000 -0.0792 0.0892 -0.0949
1.0000 1.0000 -2.0000 -0.0655 0.1010 -0.0556
1.0000 0.0000 -2.0000 -0.0517 0.1129 -0.0163
1.0000 -1.0000 -2.0000 -0.0379 0.1248 0.0230
1.0000 -2.0000 -2.0000 -0.0242 0.1366 0.0624
-1.0000 2.0000 2.0000 0.0242 -0.1366 -0.0624
-1.0000 2.0000 1.0000 0.0391 -0.0852 -0.0831
-1.0000 -0.0000 2.0000 0.0517 -0.1129 0.0163
-2.0000 1.0000 2.0000 0.1195 -0.1348 -0.0482
1.0000 0.0000 -1.0000 -0.0666 0.0615 0.0044
1.0000 0.0000 2.0000 -0.1114 -0.0928 0.0666
1.0000 2.0000 2.0000 -0.1389 -0.1165 -0.0120
1.0000 -1.0000 2.0000 -0.0976 -0.0809 0.1060
-1.0000 1.0000 -2.0000 0.0976 0.0809 -0.1060
-0.0000 -1.0000 -0.0000 0.0138 0.0119 0.0393
-1.0000 -2.0000 1.0000 0.0941 -0.0378 0.0742
