#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:10:06 +0100 (vie 08 de nov de 2019) $
#$Revision: 224432 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/98/7049888.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_7049888
loop_
_publ_author_name
'Jo, Jin Hyoung'
'Kim, Hyun-Chul'
'Huh, Seong'
'Kim, Youngmee'
'Lee, Do Nam'
_publ_section_title
;
 Antibacterial activities of Cu-MOFs containing glutarates and bipyridyl
 ligands.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8084
_journal_page_last               8093
_journal_paper_doi               10.1039/c9dt00791a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C20 H26 Cu2 N2 O11'
_chemical_formula_weight         597.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-17 deposited with the CCDC.    2019-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.0590(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4360(4)
_cell_length_b                   13.2468(3)
_cell_length_c                   8.5784(2)
_cell_measurement_reflns_used    2607
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.87
_cell_volume                     2390.67(9)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22559
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.483
_diffrn_reflns_theta_min         1.817
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0489
_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)+(0.0279P)²+6.0429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2154
_reflns_number_total             3030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00791a2.cif
_cod_data_source_block           Cu2(Glu)2(bpy)-1
_cod_depositor_comments
'Adding full bibliography for 7049887--7049890.cif.'
_cod_database_code               7049888
_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_min   0.867
_shelx_estimated_absorpt_t_max   0.930
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.19563(17) 0.2329(2) 0.2380(4) 0.0217(7) Uani 1 1 d . . .
C2 C 0.16481(17) 0.2083(3) 0.3774(4) 0.0261(8) Uani 1 1 d . . .
H2A H 0.1191 0.2052 0.3415 0.031 Uiso 1 1 calc R U .
H2B H 0.1738 0.2621 0.4552 0.031 Uiso 1 1 calc R U .
C3 C 0.18794(19) 0.1085(3) 0.4565(4) 0.0285(8) Uani 1 1 d . . .
H3A H 0.2331 0.1133 0.4998 0.034 Uiso 1 1 calc R U .
H3B H 0.1662 0.0960 0.5439 0.034 Uiso 1 1 calc R U .
C4 C 0.17611(19) -0.0207(3) -0.1593(4) 0.0284(8) Uani 1 1 d . . .
H4A H 0.1942 -0.0373 -0.2514 0.034 Uiso 1 1 calc R U .
H4B H 0.1306 -0.0133 -0.1951 0.034 Uiso 1 1 calc R U .
C5 C 0.20271(17) 0.0793(2) -0.0952(4) 0.0213(7) Uani 1 1 d . . .
C6 C 0.42588(18) 0.1781(3) 0.3263(4) 0.0333(9) Uani 1 1 d . . .
H6 H 0.4262 0.2482 0.3212 0.040 Uiso 1 1 calc R U .
C7 C 0.47335(18) 0.1314(3) 0.4329(4) 0.0317(9) Uani 1 1 d . . .
H7 H 0.5045 0.1697 0.4971 0.038 Uiso 1 1 calc R U .
C8 C 0.47441(16) 0.0269(3) 0.4441(4) 0.0233(8) Uani 1 1 d . . .
C9 C 0.42611(19) -0.0235(3) 0.3467(5) 0.0432(11) Uani 1 1 d . . .
H9 H 0.4243 -0.0936 0.3511 0.052 Uiso 1 1 calc R U .
C10 C 0.38020(19) 0.0286(3) 0.2422(5) 0.0405(10) Uani 1 1 d . . .
H10 H 0.3483 -0.0080 0.1775 0.049 Uiso 1 1 calc R U .
Cu1 Cu 0.30239(2) 0.20577(3) 0.07615(4) 0.01810(12) Uani 1 1 d . . .
N1 N 0.37966(13) 0.1290(2) 0.2302(3) 0.0240(6) Uani 1 1 d . . .
O1 O 0.25246(11) 0.20848(19) 0.2478(3) 0.0296(6) Uani 1 1 d . . .
O2 O 0.33796(12) 0.22453(19) -0.1186(3) 0.0328(6) Uani 1 1 d . . .
O3 O 0.25715(12) 0.08214(18) -0.0111(3) 0.0309(6) Uani 1 1 d . . .
O4 O 0.33208(11) 0.34397(17) 0.1344(3) 0.0291(6) Uani 1 1 d . . .
O1W O 1.0000 0.9762(5) 0.7500 0.096(2) Uani 1 2 d DS T P
H11 H 0.996(4) 0.919(3) 0.818(7) 0.144 Uiso 1 1 d D U .
O2W O 0.0436(2) 0.1267(4) 1.0020(6) 0.0970(14) Uani 1 1 d D . .
H21 H 0.081(2) 0.162(5) 0.984(9) 0.145 Uiso 1 1 d D U .
H22 H 0.027(3) 0.093(5) 0.901(5) 0.145 Uiso 1 1 d D U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Cu Cu 0.3201 1.2651 '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 C1 O2 124.5(3) . 7
O1 C1 C2 117.5(3) . .
O2 C1 C2 118.0(3) 7 .
C1 C2 C3 112.7(3) . .
C1 C2 H2A 109.1 . .
C3 C2 H2A 109.1 . .
C1 C2 H2B 109.1 . .
C3 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
C4 C3 C2 112.0(3) 6_556 .
C4 C3 H3A 109.2 6_556 .
C2 C3 H3A 109.2 . .
C4 C3 H3B 109.2 6_556 .
C2 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C5 C4 C3 115.6(3) . 6
C5 C4 H4A 108.4 . .
C3 C4 H4A 108.4 6 .
C5 C4 H4B 108.4 . .
C3 C4 H4B 108.4 6 .
H4A C4 H4B 107.4 . .
O3 C5 O4 124.4(3) . 7
O3 C5 C4 119.0(3) . .
O4 C5 C4 116.6(3) 7 .
N1 C6 C7 124.1(3) . .
N1 C6 H6 118.0 . .
C7 C6 H6 118.0 . .
C6 C7 C8 119.6(3) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C9 C8 C7 116.3(3) . .
C9 C8 C8 122.3(4) . 5_656
C7 C8 C8 121.4(4) . 5_656
C8 C9 C10 120.8(3) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
N1 C10 C9 122.9(4) . .
N1 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
O4 Cu1 O3 167.70(10) . .
O4 Cu1 O1 89.37(10) . .
O3 Cu1 O1 90.03(11) . .
O4 Cu1 O2 86.53(11) . .
O3 Cu1 O2 91.43(11) . .
O1 Cu1 O2 167.31(10) . .
O4 Cu1 N1 96.29(10) . .
O3 Cu1 N1 96.00(10) . .
O1 Cu1 N1 90.81(10) . .
O2 Cu1 N1 101.57(10) . .
O4 Cu1 Cu1 85.18(7) . 7
O3 Cu1 Cu1 82.61(7) . 7
O1 Cu1 Cu1 80.23(7) . 7
O2 Cu1 Cu1 87.45(7) . 7
N1 Cu1 Cu1 170.92(8) . 7
C6 N1 C10 116.4(3) . .
C6 N1 Cu1 122.8(2) . .
C10 N1 Cu1 120.7(2) . .
C1 O1 Cu1 128.0(2) . .
C1 O2 Cu1 119.1(2) 7 .
C5 O3 Cu1 125.5(2) . .
C5 O4 Cu1 122.2(2) 7 .
H21 O2W H22 105(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.248(4) .
C1 O2 1.266(4) 7
C1 C2 1.509(4) .
C2 C3 1.524(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.520(5) 6_556
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.503(5) .
C4 C3 1.520(5) 6
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O3 1.249(4) .
C5 O4 1.268(4) 7
C6 N1 1.330(4) .
C6 C7 1.377(5) .
C6 H6 0.9300 .
C7 C8 1.387(5) .
C7 H7 0.9300 .
C8 C9 1.373(5) .
C8 C8 1.493(6) 5_656
C9 C10 1.382(5) .
C9 H9 0.9300 .
C10 N1 1.335(5) .
C10 H10 0.9300 .
Cu1 O4 1.971(2) .
Cu1 O3 1.976(2) .
Cu1 O1 1.980(2) .
Cu1 O2 1.981(2) .
Cu1 N1 2.164(3) .
Cu1 Cu1 2.6457(8) 7
O2 C1 1.266(4) 7
O4 C5 1.268(4) 7
O1W H11 0.97(2) .
O2W H21 0.95(2) .
O2W H22 0.98(2) .
