Distinct Chromic and Magnetic Properties of Metal-Organic Frameworks with a Redox Ligand.
Gong, Teng; Yang, Xiao; Fang, Jia-Jia; Sui, Qi; Xi, Fu-Gui; Gao, En-Qing; ACS applied materials & interfaces 9 (2017) 5503–5512; doi:10.1021/acsami.6b15540

data_4514050
_publ_section_title
;
 Distinct Chromic and Magnetic Properties of Metal-Organic Frameworks with
 a Redox Ligand.
;
_journal_issue                   6
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              5503
_journal_page_last               5512
_journal_paper_doi               10.1021/acsami.6b15540
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C28 H28 Mn2 N8 O13'
_chemical_formula_weight         794.46
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 115.636(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4530(7)
_cell_length_b                   11.3613(7)
_cell_length_c                   15.2963(9)
_cell_measurement_reflns_used    8865
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.276
_cell_measurement_theta_min      2.14
_cell_volume                     3047.9(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20263
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.136
_exptl_absorpt_coefficient_mu    0.913
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3741
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0552P)^2^+3.4486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3264
_reflns_number_total             3741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am6b15540_si_003.cif
_cod_data_source_block           compound_2
_cod_database_code               4514050
_shelxl_version_number           2014-3
_shelx_res_checksum              27989
_shelx_hkl_checksum              19326