#------------------------------------------------------------------------------
#$Date: 2019-10-28 01:56:51 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/72/4127286.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_4127286
loop_
_publ_author_name
'Yu, Mei-Hui'
'Space, Brian'
'Franz, Douglas'
'Zhou, Wei'
'He, Chaohui'
'Li, Libo'
'Krishna, Rajamani'
'Chang, Ze'
'Li, Wei'
'Hu, Tong-Liang'
'Bu, Xian-He'
_publ_section_title
;
 Enhanced Gas Uptake in a Microporous Metal-Organic Framework via a
 Sorbate Induced-Fit Mechanism.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b07807
_journal_year                    2019
_chemical_formula_moiety         'C13 H6 Cu F N O4, C3 H7 N O'
_chemical_formula_sum            'C16 H13 Cu F N2 O5'
_chemical_formula_weight         395.82
_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_date             2018-11-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.79(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.551(2)
_cell_length_b                   11.001(2)
_cell_length_c                   14.830(3)
_cell_measurement_reflns_used    13889
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.4
_cell_volume                     1629.6(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16743
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.406
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0741
_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)+(0.0465P)²+2.0557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2636
_reflns_number_total             3730
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            NKU-FlexMOF-1.cif
_cod_data_source_block           NKU-FlexMOF-1
_cod_original_cell_volume        1629.7(6)
_cod_database_code               4127286
_shelx_shelxl_version_number     2014/7
_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_estimated_absorpt_t_max   0.874
_shelx_estimated_absorpt_t_min   0.820
_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:
 C3(H3), C6(H6), C8(H8), C10(H10), C12(H12), C13(H13), C15(H15)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cu1 Cu 0.59556(5) 1.08193(5) 1.01338(4) 0.01662(17) Uani 1 1 d .
O1 O 0.6915(3) 0.9627(3) 0.9600(2) 0.0264(8) Uani 1 1 d .
O2 O 0.5219(3) 0.8294(3) 0.9274(2) 0.0267(8) Uani 1 1 d .
O3 O 0.5238(3) 0.6260(3) 0.6156(2) 0.0272(8) Uani 1 1 d .
O4 O 0.6882(3) 0.4902(3) 0.6382(2) 0.0243(8) Uani 1 1 d .
O5 O 0.0074(10) 0.8006(8) 0.6694(6) 0.153(4) Uani 1 1 d .
C1 C 0.6346(4) 0.8638(4) 0.9269(3) 0.0192(10) Uani 1 1 d .
C2 C 0.7090(4) 0.7804(4) 0.8811(3) 0.0202(10) Uani 1 1 d .
C3 C 0.6415(4) 0.7199(4) 0.7981(3) 0.0203(10) Uani 1 1 d .
H3 H 0.5506 0.7341 0.7691 0.024 Uiso 1 1 calc R
C4 C 0.7070(4) 0.6381(4) 0.7571(3) 0.0205(10) Uani 1 1 d .
C5 C 0.6344(4) 0.5793(5) 0.6637(3) 0.0210(10) Uani 1 1 d .
C6 C 0.8426(4) 0.6156(4) 0.8019(3) 0.0219(11) Uani 1 1 d .
H6 H 0.8859 0.5570 0.7772 0.026 Uiso 1 1 calc R
C7 C 0.9137(4) 0.6794(4) 0.8827(3) 0.0212(10) Uani 1 1 d .
C8 C 0.8461(4) 0.7620(4) 0.9226(3) 0.0226(11) Uani 1 1 d .
H8 H 0.8930 0.8049 0.9772 0.027 Uiso 1 1 calc R
C9 C 1.0627(4) 0.6638(4) 0.9254(3) 0.0214(10) Uani 1 1 d .
C10 C 1.1223(5) 0.5508(4) 0.9391(4) 0.0305(13) Uani 1 1 d .
H10 H 1.0721 0.4798 0.9239 0.037 Uiso 1 1 calc R
C11 C 1.2605(5) 0.5481(5) 0.9766(4) 0.0368(14) Uani 1 1 d .
C12 C 1.3349(5) 0.6520(5) 0.9979(4) 0.0326(13) Uani 1 1 d .
H12 H 1.4275 0.6463 1.0244 0.039 Uiso 1 1 calc R
C13 C 1.1442(4) 0.7656(4) 0.9479(3) 0.0230(11) Uani 1 1 d .
H13 H 1.1035 0.8416 0.9389 0.028 Uiso 1 1 calc R
C14 C 0.2956(10) 0.6095(13) 0.7504(7) 0.151(6) Uani 1 1 d .
H14A H 0.3464 0.6770 0.7848 0.226 Uiso 1 1 calc GR
H14B H 0.3326 0.5835 0.7024 0.226 Uiso 1 1 calc GR
H14C H 0.2993 0.5437 0.7937 0.226 Uiso 1 1 calc GR
C15 C 0.1258(17) 0.7604(11) 0.7071(8) 0.133(5) Uani 1 1 d .
H15 H 0.1937 0.8148 0.7372 0.160 Uiso 1 1 calc R
C16 C 0.0684(7) 0.5512(6) 0.6568(5) 0.065(2) Uani 1 1 d .
H16A H -0.0220 0.5806 0.6331 0.098 Uiso 1 1 calc GR
H16B H 0.0734 0.4853 0.7003 0.098 Uiso 1 1 calc GR
H16C H 0.0955 0.5231 0.6045 0.098 Uiso 1 1 calc GR
F1 F 1.3235(3) 0.4398(3) 0.9903(3) 0.0739(13) Uani 1 1 d .
N1 N 1.2781(4) 0.7611(4) 0.9818(3) 0.0232(9) Uani 1 1 d .
N2 N 0.1548(8) 0.6471(7) 0.7049(5) 0.077(2) Uani 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'
Cu Cu 0.3201 1.2651 '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'
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
O1 Cu1 Cu1 87.22(10) . 3_677
O1 Cu1 O2 167.54(14) . 3_677
O1 Cu1 O3 91.38(14) . 2_656
O1 Cu1 N1 98.82(15) . 3_777
O2 Cu1 Cu1 81.17(10) 3_677 3_677
O2 Cu1 N1 93.38(14) 3_677 3_777
O3 Cu1 Cu1 78.73(10) 2_656 3_677
O3 Cu1 O2 90.79(14) 2_656 3_677
O3 Cu1 N1 91.73(14) 2_656 3_777
O4 Cu1 Cu1 89.42(10) 4_576 3_677
O4 Cu1 O1 86.85(14) 4_576 .
O4 Cu1 O2 88.50(14) 4_576 3_677
O4 Cu1 O3 168.10(13) 4_576 2_656
O4 Cu1 N1 100.17(14) 4_576 3_777
N1 Cu1 Cu1 168.88(10) 3_777 3_677
C1 O1 Cu1 119.2(3) . .
C1 O2 Cu1 125.7(3) . 3_677
C5 O3 Cu1 129.0(3) . 2_646
C5 O4 Cu1 117.7(3) . 4_575
O1 C1 C2 116.7(4) . .
O2 C1 O1 126.3(4) . .
O2 C1 C2 117.0(4) . .
C3 C2 C1 120.2(4) . .
C3 C2 C8 119.2(4) . .
C8 C2 C1 120.6(4) . .
C2 C3 C4 121.2(4) . .
C3 C4 C5 120.5(4) . .
C3 C4 C6 119.1(4) . .
C6 C4 C5 120.3(4) . .
O3 C5 C4 116.8(4) . .
O4 C5 O3 125.1(4) . .
O4 C5 C4 118.1(4) . .
C7 C6 C4 120.6(4) . .
C6 C7 C8 119.2(4) . .
C6 C7 C9 120.6(4) . .
C8 C7 C9 120.1(4) . .
C2 C8 C7 120.4(4) . .
C10 C9 C7 122.0(4) . .
C10 C9 C13 118.4(4) . .
C13 C9 C7 119.5(4) . .
C9 C10 C11 116.8(4) . .
C12 C11 C10 121.9(5) . .
F1 C11 C10 119.0(5) . .
F1 C11 C12 119.1(5) . .
N1 C12 C11 121.5(4) . .
N1 C13 C9 123.9(4) . .
O5 C15 N2 122.3(13) . .
C12 N1 Cu1 118.5(3) . 3_777
C12 N1 C13 117.5(4) . .
C13 N1 Cu1 123.1(3) . 3_777
C15 N2 C14 118.1(10) . .
C15 N2 C16 127.6(10) . .
C16 N2 C14 114.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 2.6379(11) 3_677
Cu1 O1 1.971(3) .
Cu1 O2 1.990(3) 3_677
Cu1 O3 1.982(3) 2_656
Cu1 O4 1.961(3) 4_576
Cu1 N1 2.168(4) 3_777
O1 C1 1.263(5) .
O2 Cu1 1.990(3) 3_677
O2 C1 1.250(5) .
O3 Cu1 1.982(3) 2_646
O3 C5 1.264(5) .
O4 Cu1 1.961(3) 4_575
O4 C5 1.251(5) .
O5 C15 1.272(16) .
C1 C2 1.504(6) .
C2 C3 1.378(6) .
C2 C8 1.392(6) .
C3 C4 1.388(6) .
C4 C5 1.498(6) .
C4 C6 1.392(6) .
C6 C7 1.382(6) .
C7 C8 1.399(6) .
C7 C9 1.504(6) .
C9 C10 1.378(7) .
C9 C13 1.386(6) .
C10 C11 1.383(7) .
C11 C12 1.365(7) .
C11 F1 1.348(6) .
C12 N1 1.329(6) .
C13 N1 1.339(5) .
C14 N2 1.480(12) .
C15 N2 1.286(12) .
C16 N2 1.426(9) .
N1 Cu1 2.168(4) 3_777
