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_1568603
_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            'C38 H34 Mn2 N4 O10 S4'
_chemical_formula_weight         944.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 104.678(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9591(5)
_cell_length_b                   17.0850(6)
_cell_length_c                   17.8936(7)
_cell_measurement_reflns_used    11263
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.62
_cell_volume                     4423.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98 (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98 (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98 (Rigaku OD, 2021)'
_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      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23328
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.163
_diffrn_reflns_theta_min         1.844
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98 (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9914
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0707P)^2^+4.0804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8392
_reflns_number_total             9914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            5-final.cif
_cod_data_source_block           ssm7a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568603
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              4820
_shelx_hkl_checksum              2741