Crystalline Bilayers Unzipped and Rezipped: Solid-State Reaction Cycle of a Metal-Organic Framework with Triple Rearrangement of Intralayer Bonds
Matoga, Dariusz; Roztocki, Kornel; Wilke, Manuel; Emmerling, Franziska; Oszajca, Marcin; Fitta, Magdalena; Bałanda, Maria; CrystEngComm  (2017) –; doi:10.1039/C7CE00655A

data_7228185
_publ_section_title
;
 Crystalline Bilayers Unzipped and Rezipped: Solid-State Reaction Cycle of
 a Metal-Organic Framework with Triple Rearrangement of Intralayer Bonds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00655A
_journal_year                    2017
_chemical_formula_moiety         {[Mn2(C6H4NO2)2(C6H5NO2)2(NCS)2]}n
_chemical_formula_sum            'C13 H8 Mn N3 O4 S'
_chemical_formula_weight         357.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2016-11-18 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.272(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4443(6)
_cell_length_b                   13.9144(7)
_cell_length_c                   8.8461(3)
_cell_measurement_temperature    453
_cell_volume                     1519.43(12)
_diffrn_ambient_temperature      453
_diffrn_measurement_device_type  'Panalytical X'PERT PRO MPD'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    8.55
_exptl_crystal_density_diffrn    1.5616
_exptl_crystal_F_000             720
_exptl_crystal_recrystallization_method
'thermally-induced solid-state reaction'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        84.980
_pd_meas_2theta_range_min        6.000
_pd_meas_number_of_points        3950
_pd_prep_temperature             453
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        84.98
_pd_proc_2theta_range_min        8.02
_pd_proc_ls_background_function
'Manual background combined with 15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0453
_pd_proc_ls_prof_wR_expected     0.0158
_pd_proc_ls_prof_wR_factor       0.0687
_refine_ls_goodness_of_fit_all   4.36
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     95
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.0482
_refine_ls_shift/su_mean         0.0083
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0749
_refine_ls_wR_factor_gt          0.0741
_cod_data_source_file            c7ce00655a2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1519.42(12)
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C13 H8 Mn1 N3 O4 S1'
_cod_database_code               7228185