A Series of Metal–Organic Frameworks with 2,2′-Bipyridyl Derivatives: Synthesis vs. Structure Relationships, Adsorption, and Magnetic Studies
Dubskikh, Vadim A.; Kolosov, Aleksei A.; Lysova, Anna A.; Samsonenko, Denis G.; Lavrov, Alexander N.; Kovalenko, Konstantin A.; Dybtsev, Danil N.; Fedin, Vladimir P.; Molecules 28 (2023) 2139–; doi:10.3390/molecules28052139

data_1568602
_publ_section_title
;
 A Series of Metal--Organic Frameworks with 2,2&#x2032;-Bipyridyl
 Derivatives: Synthesis vs. Structure Relationships, Adsorption, and
 Magnetic Studies
;
_journal_issue                   5
_journal_name_full               Molecules
_journal_page_first              2139
_journal_paper_doi               10.3390/molecules28052139
_journal_volume                  28
_journal_year                    2023
_chemical_formula_sum            'C34.5 H26.5 Mn2 N3.5 O9.5 S4'
_chemical_formula_weight         880.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.876(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.206(3)
_cell_length_b                   11.501(4)
_cell_length_c                   22.561(3)
_cell_measurement_reflns_used    54805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      1.4
_cell_volume                     4002.0(17)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79313
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65746
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        28.417
_diffrn_reflns_theta_max         28.539
_diffrn_reflns_theta_min         1.473
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     546
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0516
_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/[\s^2^(Fo^2^)+(0.0930P)^2^+6.4270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6346
_reflns_number_total             7148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4-final.cif
_cod_data_source_block           ssm-1ab
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C34.50 H26.50 Mn2 N3.50 O9.50 S4'
_cod_database_code               1568602
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              9352
_shelx_hkl_checksum              52192