Electrochemical characterization of and theoretical insight into a series of 2D MOFs, [M(bipy)(C4O4)(H2O)2]·3H2O (M = Mn (1), Fe (2), Co (3) and Zn (4)), for chemical sensing applications
Hsieh, Yi-Ting; Huang, Ssu-Chia; Lu, Shih-I.; Wang, Hsiao-Hsun; Chang, Tsai-Wen; Wang, Chih-Chieh; Lee, Gene-Hsiang; Chuang, Yu-Chun; RSC Advances 11 (2021) 26516–26522; doi:10.1039/D1RA04622E

data_7243338
_publ_section_title
;
 Electrochemical characterization of and theoretical insight into a series
 of 2D MOFs, [M(bipy)(C4O4)(H2O)2]&#x00B7;3H2O (M = Mn (1), Fe (2), Co (3)
 and Zn (4)), for chemical sensing applications
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              26516
_journal_page_last               26522
_journal_paper_doi               10.1039/D1RA04622E
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C14 H18 Co N2 O9'
_chemical_formula_weight         417.23
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-23 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0405(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8828(7)
_cell_length_b                   11.3176(4)
_cell_length_c                   8.0387(3)
_cell_measurement_reflns_used    8918
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      3.11
_cell_volume                     1713.66(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4887
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.814
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.304
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+6.6363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4632
_reflns_number_total             4887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra04622e2.cif
_cod_data_source_block           ic19482_5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243338
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              48638