Chemical structure modulation in conductive MOFs by adjusting the oxidation state of the ligand and introducing alkali metal ions
Wu, Xiaoyu; Wu, Haowei; Wu, Sicheng; Sun, Yimeng; Zhu, Jia; Zou, Ye; Xu, Wei; Zhu, Daoben; Chemical Communications  (2022) –; doi:10.1039/D1CC06407J

data_7129653
_publ_section_title
;
 Chemical structure modulation in conductive MOFs by adjusting the
 oxidation state of the ligand and introducing alkali metal ions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06407J
_journal_year                    2022
_chemical_formula_sum            'C12 Cs2 Mn3 O17.94'
_chemical_formula_weight         861.80
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.844(4)
_cell_length_b                   7.844(4)
_cell_length_c                   6.985(5)
_cell_measurement_temperature    293
_cell_volume                     372.2(4)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69003
_exptl_absorpt_coefficient_mu    2.942
_exptl_crystal_density_diffrn    3.845
_exptl_crystal_F_000             401
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        54.668
_pd_meas_2theta_range_min        2.002
_pd_meas_number_of_points        14829
_pd_proc_2theta_range_max        54.668
_pd_proc_2theta_range_min        2.002
_pd_proc_ls_background_function  '36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0201
_pd_proc_ls_prof_wR_expected     0.0180
_pd_proc_ls_prof_wR_factor       0.0340
_refine_diff_density_max         2.51
_refine_diff_density_min         -2.59
_refine_ls_goodness_of_fit_all   1.89
_refine_ls_number_constraints    0
_refine_ls_number_parameters     55
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.0427
_refine_ls_shift/su_mean         0.0056
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0627
_refine_ls_wR_factor_gt          0.0627
_cod_data_source_file            d1cc06407j4.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 6;-2'
_cod_database_code               7129653