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_4347758
_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            'C22 H24 Mn N2 O7 S6'
_chemical_formula_weight         675.76
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.022(3)
_cell_length_b                   8.5321(17)
_cell_length_c                   21.559(4)
_cell_measurement_reflns_used    10914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2938.8(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21818
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.027
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Orange-yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       Block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.638
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0955
_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^)+(0.0277P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4349
_reflns_number_total             5173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00571_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347758
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.463
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              58237
_shelx_hkl_checksum              15242