Antibacterial activities of Cu-MOFs containing glutarates and bipyridyl ligands.
Jo, Jin Hyoung; Kim, Hyun-Chul; Huh, Seong; Kim, Youngmee; Lee, Do Nam; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8084–8093; doi:10.1039/c9dt00791a

data_7049887
_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            'C22 H24 Cu2 N2 O8'
_chemical_formula_weight         571.51
_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   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-03-27 deposited with the CCDC.    2019-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.745(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.848(7)
_cell_length_b                   13.263(4)
_cell_length_c                   8.675(2)
_cell_measurement_reflns_used    5431
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.89
_cell_volume                     2855.6(13)
_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      223(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_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            21763
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.894
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.760
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0569
_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/[\s^2^(Fo^2^)+(0.1281P)^2^+3.1528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2535
_reflns_number_total             3231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00791a2.cif
_cod_data_source_block           Cu2(glu)2(bpa)-2
_cod_depositor_comments
'Adding full bibliography for 7049887--7049890.cif.'
_cod_original_cell_volume        2855.8(14)
_cod_database_code               7049887
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.970
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
_shelx_res_checksum              29276