#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:38:48 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132570.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_4132570
loop_
_publ_author_name
'Yuan, Shuai'
'Zhang, Peng'
'Zhang, Liangliang'
'Garcia-Esparza, Angel T'
'Sokaras, Dimosthenis'
'Qin, Jun-Sheng'
'Feng, Liang'
'Day, Gregory S.'
'Chen, Wenmiao'
'Drake, Hannah F.'
'Elumalai, Palani'
'Madrahimov, Sherzod T.'
'Sun, Daofeng'
'Zhou, Hong-Cai'
_publ_section_title
;
 Exposed Equatorial Positions of Metal Centers via Sequential Ligand
 Elimination and Installation in MOFs.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10814
_journal_page_last               10819
_journal_paper_doi               10.1021/jacs.8b04886
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C12 H16 Cu N2 O8'
_chemical_formula_sum            'C12 H14 Cu N2 O8'
_chemical_formula_weight         377.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-05-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                98.9958(18)
_cell_angle_beta                 105.0530(17)
_cell_angle_gamma                108.6981(18)
_cell_formula_units_Z            1
_cell_length_a                   6.2994(4)
_cell_length_b                   6.7911(4)
_cell_length_c                   9.1637(5)
_cell_measurement_reflns_used    5116
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.385
_cell_volume                     346.07(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7113
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.282
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       needle
_exptl_crystal_F_000             193
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0367
_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)+(0.0269P)²+0.8608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1450
_reflns_number_total             1581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b04886_si_002.cif
_cod_data_source_block           CuINA2O
_cod_database_code               4132570
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4a), C5(H5), C3(H3), C6(H6)
2.c Tetrahedral OH refined as rotating group:
 O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.5000 1.0000 0.5000 0.00832(14) Uani 1 2 d S T P
O1 O 0.3413(3) 1.2026(3) 0.5406(2) 0.0107(4) Uani 1 1 d . . .
O2 O 0.7405(3) 1.2724(3) 0.4063(2) 0.0141(4) Uani 1 1 d . . .
H2A H 0.6495 1.3176 0.3391 0.021 Uiso 1 1 d GR . .
H2B H 0.8116 1.2158 0.3492 0.021 Uiso 1 1 d GR . .
O4 O -0.1193(3) 0.7093(3) -0.2921(2) 0.0133(4) Uani 1 1 d . . .
H4 H -0.2177 0.7251 -0.3664 0.020 Uiso 1 1 calc GR . .
O3 O -0.4309(3) 0.5660(3) -0.2155(2) 0.0125(4) Uani 1 1 d . . .
N1 N 0.2673(4) 0.8716(3) 0.2820(2) 0.0093(4) Uani 1 1 d . . .
C4 C 0.0317(4) 0.7954(4) 0.2524(3) 0.0107(5) Uani 1 1 d . . .
H4A H -0.0271 0.7922 0.3379 0.013 Uiso 1 1 calc R . .
C1 C -0.2128(5) 0.6610(4) -0.1911(3) 0.0097(5) Uani 1 1 d . . .
C5 C 0.3480(4) 0.8700(4) 0.1595(3) 0.0094(5) Uani 1 1 d . . .
H5 H 0.5145 0.9176 0.1794 0.011 Uiso 1 1 calc R . .
C2 C -0.0451(4) 0.7290(4) -0.0241(3) 0.0085(5) Uani 1 1 d . . .
C3 C -0.1294(4) 0.7209(4) 0.1012(3) 0.0105(5) Uani 1 1 d . . .
H3 H -0.2954 0.6652 0.0838 0.013 Uiso 1 1 calc R . .
C6 C 0.1991(4) 0.8022(4) 0.0068(3) 0.0094(5) Uani 1 1 d . . .
H6 H 0.2623 0.8054 -0.0767 0.011 Uiso 1 1 calc R . .
H1 H 0.397(6) 1.288(6) 0.592(4) 0.009(10) 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'
Cu Cu 0.3201 1.2651 '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 O1 180.0 2_676 .
O1 Cu1 O2 94.12(7) 2_676 .
O1 Cu1 O2 85.88(7) 2_676 2_676
O1 Cu1 O2 85.88(7) . .
O1 Cu1 O2 94.12(7) . 2_676
O1 Cu1 N1 90.09(8) 2_676 2_676
O1 Cu1 N1 90.09(8) . .
O1 Cu1 N1 89.91(8) . 2_676
O1 Cu1 N1 89.91(8) 2_676 .
O2 Cu1 O2 180.0 . 2_676
N1 Cu1 O2 88.88(8) 2_676 2_676
N1 Cu1 O2 91.12(8) 2_676 .
N1 Cu1 O2 88.88(8) . .
N1 Cu1 O2 91.12(8) . 2_676
N1 Cu1 N1 180.0 2_676 .
C4 N1 Cu1 122.41(17) . .
C4 N1 C5 118.1(2) . .
C5 N1 Cu1 119.37(17) . .
N1 C4 C3 122.4(2) . .
O4 C1 O3 126.0(2) . .
O4 C1 C2 116.1(2) . .
O3 C1 C2 117.9(2) . .
N1 C5 C6 122.6(2) . .
C3 C2 C1 121.4(2) . .
C3 C2 C6 118.3(2) . .
C6 C2 C1 120.3(2) . .
C2 C3 C4 119.2(2) . .
C5 C6 C2 119.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.986(2) 2_676
Cu1 O1 1.987(2) .
Cu1 O2 2.4148(18) 2_676
Cu1 O2 2.4148(18) .
Cu1 N1 2.003(2) 2_676
Cu1 N1 2.003(2) .
O4 C1 1.252(3) .
O3 C1 1.257(3) .
N1 C4 1.341(3) .
N1 C5 1.347(3) .
C4 C3 1.388(4) .
C1 C2 1.516(3) .
C5 C6 1.375(3) .
C2 C3 1.385(4) .
C2 C6 1.390(3) .
