Ligand-to-Ligand Charge Transfer within Metal-Organic Frameworks Based on Manganese Coordination Polymers with Tetrathiafulvalene-Bicarboxylate and Bipyridine Ligands.
Huo, Peng; Chen, Ting; Hou, Jin-Le; Yu, Lei; Zhu, Qin-Yu; Dai, Jie; Inorganic chemistry 55 (2016) 6496–6503; doi:10.1021/acs.inorgchem.6b00571

data_4347757
_publ_section_title
;
 Ligand-to-Ligand Charge Transfer within Metal-Organic Frameworks Based on
 Manganese Coordination Polymers with Tetrathiafulvalene-Bicarboxylate and
 Bipyridine Ligands.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6496
_journal_page_last               6503
_journal_paper_doi               10.1021/acs.inorgchem.6b00571
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C19 H22 Mn N2 O7 S6'
_chemical_formula_weight         637.68
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 101.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.594(5)
_cell_length_b                   9.2189(18)
_cell_length_c                   12.461(3)
_cell_measurement_reflns_used    4613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2542.6(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5820
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.981
_diffrn_reflns_theta_max         24.981
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       Block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.577
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2320
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+55.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1861
_reflns_number_total             2320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00571_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        2542.6(9)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4347757
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              92147
_shelx_hkl_checksum              77785