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#$Date: 2021-01-05 09:22:42 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260510 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706255.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_7706255
loop_
_publ_author_name
'Knippen, Katharina'
'Bredenkötter, Björn'
'Kanschat, Lisa'
'Kraft, Maryana'
'Vermeyen, Tom'
'Herrebout, Wouter'
'Sugimoto, Kunihisa'
'Bultinck, Patrick'
'Volkmer, Dirk'
_publ_section_title
;
 CFA-18: a homochiral metal-organic framework (MOF) constructed from rigid
 enantiopure bistriazolate linker molecules.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15758
_journal_page_last               15768
_journal_paper_doi               10.1039/d0dt02847a
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C27 H34 Cl2 Mn2 N8 O2'
_chemical_formula_weight         683.40
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-05 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.344(3)
_cell_length_b                   17.344(3)
_cell_length_c                   8.8070(15)
_cell_measurement_reflns_used    1969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.62
_cell_measurement_theta_min      5.356
_cell_volume                     2294.3(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc. 2017)'
_computing_data_collection       'SPring-8 BL40XU Data Collection Software'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc. 2017)'
_computing_molecular_graphics    'Mercury, Diamond'
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Dectris EIGER X 1M'
_diffrn_measurement_method       \/Yw
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8104
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22416
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        27.481
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.637
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.495
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Flack x determined using 376 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       0.031(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0999
_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)+(0.1858P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2540
_refine_ls_wR_factor_ref         0.3084
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1223
_reflns_number_total             2365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02847a2.cif
_cod_data_source_block           181215_tts1_26_29_0m_P3121
_cod_original_cell_volume        2294.5(9)
_cod_database_code               7706255
_shelx_shelxl_version_number     2018/3
_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.
;
_exptl_absorpt_special_details
'SADABS-2016/2 - Burker AXS area detector scaling and adsorption correction'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
Mn1 Mn 0.3761(4) 0.6243(4) 0.2496(8) 0.1280(14) Uani 1 1 d . . . . .
Cl1 Cl 0.2573(9) 0.5081(3) 0.0798(15) 0.160(2) Uani 1 1 d . . . . .
O1 O 0.453(3) 0.557(3) 0.236(5) 0.202(10) Uani 1 1 d D . . . .
C2 C 0.5262(17) 0.720(2) -0.024(3) 0.138(9) Uiso 1 1 d D . . . .
N1 N 0.4401(18) 0.688(2) 0.018(4) 0.166(13) Uani 1 1 d D . . . .
N2 N 0.3985(12) 0.6997(19) -0.092(3) 0.131(9) Uani 1 1 d D . . . .
N3 N 0.4441(12) 0.7440(16) -0.201(2) 0.110(7) Uani 1 1 d D . . . .
C1 C 0.5298(16) 0.7578(19) -0.179(3) 0.125(7) Uiso 1 1 d D . . . .
C3 C 0.5995(17) 0.7212(18) 0.044(3) 0.127(7) Uiso 1 1 d . . . . .
H3 H 0.597785 0.699477 0.143857 0.152 Uiso 1 1 calc R U . . .
C6 C 0.607(3) 0.784(2) -0.260(5) 0.166(10) Uiso 1 1 d . . . . .
H6 H 0.610767 0.799185 -0.364928 0.200 Uiso 1 1 calc R U . . .
C4 C 0.675(2) 0.757(2) -0.046(3) 0.140(8) Uiso 1 1 d . . . . .
C5 C 0.679(2) 0.789(2) -0.184(4) 0.149(9) Uiso 1 1 d . . . . .
C7 C 0.773(2) 0.823(2) -0.256(4) 0.165(10) Uiso 1 1 d D . . . .
C8 C 0.827(3) 0.809(3) -0.118(5) 0.201(14) Uiso 1 1 d . . . . .
H8A H 0.852117 0.771410 -0.152708 0.242 Uiso 1 1 calc R U . . .
H8B H 0.876752 0.866838 -0.083731 0.242 Uiso 1 1 calc R U . . .
C9 C 0.767(3) 0.767(3) 0.000000 0.151(13) Uiso 1 2 d S . P . .
C10 C 0.819(3) 0.914(3) -0.333(6) 0.23(2) Uiso 1 1 d . . . . .
H10A H 0.876825 0.926617 -0.372124 0.341 Uiso 1 1 calc R U . . .
H10B H 0.781784 0.913845 -0.417513 0.341 Uiso 1 1 calc R U . . .
H10C H 0.827045 0.959984 -0.259663 0.341 Uiso 1 1 calc R U . . .
C11 C 0.737(4) 0.745(3) -0.378(6) 0.28(3) Uiso 1 1 d D . . . .
H11A H 0.707546 0.687139 -0.325487 0.418 Uiso 1 1 calc R U . . .
H11B H 0.693652 0.748771 -0.444721 0.418 Uiso 1 1 calc R U . . .
H11C H 0.786505 0.750066 -0.438410 0.418 Uiso 1 1 calc R U . . .
N4 N 0.454(3) 0.426(4) 0.229(6) 0.28(2) Uiso 1 1 d D . . . .
C12 C 0.411(4) 0.329(3) 0.229(10) 0.33(4) Uiso 1 1 d D . . . .
H12A H 0.456128 0.310774 0.235151 0.498 Uiso 1 1 calc R U . . .
H12B H 0.370709 0.304749 0.316237 0.498 Uiso 1 1 calc R U . . .
H12C H 0.376659 0.305445 0.134865 0.498 Uiso 1 1 calc R U . . .
C13 C 0.552(4) 0.484(7) 0.24(2) 0.44(6) Uiso 1 1 d D . . . .
H13A H 0.580219 0.446946 0.243822 0.659 Uiso 1 1 calc R U . . .
H13B H 0.573690 0.522039 0.148525 0.659 Uiso 1 1 calc R U . . .
H13C H 0.567467 0.521082 0.329876 0.659 Uiso 1 1 calc R U . . .
C14 C 0.413(7) 0.474(4) 0.22(3) 0.9(2) Uiso 1 1 d D . . . .
H14 H 0.350071 0.443176 0.205578 1.026 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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'
Cl Cl 0.1800 0.2070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3710 0.9340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0040 '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'
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
O1 Mn1 N2 174.7(11) . 2_665 ?
O1 Mn1 N3 96.8(12) . 3_565 ?
N2 Mn1 N3 88.4(10) 2_665 3_565 ?
O1 Mn1 N1 86.1(13) . . ?
N2 Mn1 N1 88.7(12) 2_665 . ?
N3 Mn1 N1 174.4(11) 3_565 . ?
O1 Mn1 Cl1 90.8(12) . . ?
N2 Mn1 Cl1 87.9(8) 2_665 . ?
N3 Mn1 Cl1 92.9(6) 3_565 . ?
N1 Mn1 Cl1 82.3(10) . . ?
O1 Mn1 Cl1 93.0(12) . 2_665 ?
N2 Mn1 Cl1 88.2(8) 2_665 2_665 ?
N3 Mn1 Cl1 88.6(6) 3_565 2_665 ?
N1 Mn1 Cl1 96.0(10) . 2_665 ?
Cl1 Mn1 Cl1 175.7(2) . 2_665 ?
Mn1 Cl1 Mn1 93.01(19) . 3_564 ?
C14 O1 Mn1 119(4) . . ?
N1 C2 C3 134(3) . . ?
N1 C2 C1 102.9(17) . . ?
C3 C2 C1 123(2) . . ?
N2 N1 C2 108.8(17) . . ?
N2 N1 Mn1 124(2) . . ?
C2 N1 Mn1 127(2) . . ?
N3 N2 N1 116.7(18) . . ?
N3 N2 Mn1 125.3(15) . 3_564 ?
N1 N2 Mn1 118(2) . 3_564 ?
N2 N3 C1 107.1(16) . . ?
N2 N3 Mn1 119.7(15) . 2_664 ?
C1 N3 Mn1 130.2(14) . 2_664 ?
C6 C1 N3 139(3) . . ?
C6 C1 C2 116(2) . . ?
N3 C1 C2 104.0(15) . . ?
C4 C3 C2 115(3) . . ?
C4 C3 H3 122.7 . . ?
C2 C3 H3 122.7 . . ?
C1 C6 C5 118(3) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C5 C4 C3 123(3) . . ?
C5 C4 C9 111(3) . . ?
C3 C4 C9 126(3) . . ?
C4 C5 C6 125(4) . . ?
C4 C5 C7 110(3) . . ?
C6 C5 C7 125(3) . . ?
C10 C7 C5 119(3) . . ?
C10 C7 C11 111(4) . . ?
C5 C7 C11 93(3) . . ?
C10 C7 C8 117(3) . . ?
C5 C7 C8 102(3) . . ?
C11 C7 C8 113(4) . . ?
C9 C8 C7 107(3) . . ?
C9 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C8 C9 C8 101(5) 4 . ?
C8 C9 C4 109(2) 4 4 ?
C8 C9 C4 113(2) . 4 ?
C8 C9 C4 113(2) 4 . ?
C8 C9 C4 109(2) . . ?
C4 C9 C4 111(4) 4 . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 N4 C12 126(4) . . ?
C14 N4 C13 112(8) . . ?
C12 N4 C13 123(7) . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 N4 123(8) . . ?
O1 C14 H14 118.7 . . ?
N4 C14 H14 118.7 . . ?
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
Mn1 O1 2.174(19) . ?
Mn1 N2 2.259(18) 2_665 ?
Mn1 N3 2.283(19) 3_565 ?
Mn1 N1 2.32(2) . ?
Mn1 Cl1 2.528(14) . ?
Mn1 Cl1 2.541(13) 2_665 ?
O1 C14 1.26(3) . ?
C2 N1 1.36(3) . ?
C2 C3 1.40(3) . ?
C2 C1 1.51(4) . ?
N1 N2 1.28(2) . ?
N2 N3 1.24(2) . ?
N3 C1 1.40(3) . ?
C1 C6 1.38(4) . ?
C3 C4 1.39(4) . ?
C3 H3 0.9500 . ?
C6 C5 1.38(5) . ?
C6 H6 0.9500 . ?
C4 C5 1.33(4) . ?
C4 C9 1.56(4) . ?
C5 C7 1.56(5) . ?
C7 C10 1.53(6) . ?
C7 C11 1.60(3) . ?
C7 C8 1.63(6) . ?
C8 C9 1.40(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N4 C14 1.35(3) . ?
N4 C12 1.46(3) . ?
N4 C13 1.48(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
