Isomorphous metal 1,3,5-benzenetriphosphonates MBP-1 with variable compositions: preparation, crystal structure, and electrochemical properties.
Iio, Kosuke; Ishii, Syunya; Yamaguchi, Junya; Yamaguchi, Mayu; Yamashita, Haruka; Irie, Akira; Hatasawa, Haruna; Morita, Masashi; Kondo, Atsushi; Kitamura, Naoto; Saito, Morihiro; Maeda, Kazuyuki; Dalton transactions (Cambridge, England : 2003)  (2025) –; doi:10.1039/d5dt00773a

data_7719920
_publ_section_title
;
 Isomorphous metal 1,3,5-benzenetriphosphonates MBP-1 with variable
 compositions: preparation, crystal structure, and electrochemical
 properties.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d5dt00773a
_journal_year                    2025
_chemical_formula_moiety         'C2 H Mn0.667 O3 P'
_chemical_formula_sum            'C2 H Mn0.667 O3 P'
_chemical_formula_weight         140.63
_chemical_name_common            MnBP-1_4.5eq
_chemical_name_systematic        MnBP-1_prepared_with_4.5eq_LiOH
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_audit_update_record
;
2025-05-20 deposited with the CCDC.	2025-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.9818(3)
_cell_length_b                   8.9818(3)
_cell_length_c                   7.6950(3)
_cell_measurement_temperature    300
_cell_volume                     537.61(3)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA3 (Momma and Izumi, 2011)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_structure_solution    'EXPO-2014 (Altomare et al., 2013)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'PILATUS 100K, flat 2D detector'
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80044
_diffrn_source                   Synchrotron
_diffrn_source_type              'Aichi Synchrotron Radiation Center, BL5S2'
_exptl_crystal_density_diffrn    2.6186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416.00
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colorless
_pd_instr_location
;
Aichi Synchrotron Radiation Center, Seto, Aichi 489-0965, Japan
;
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        95.0300
_pd_meas_2theta_range_min        0.0700
_pd_meas_number_of_points        9497
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        78.0000
_pd_proc_2theta_range_min        4.2100
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr
; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
with a preferred-orientation vector, (hkl),
and <i>r</i> = 1.0(0)
;
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.03376
_pd_proc_ls_prof_wR_expected     0.01144
_pd_proc_ls_prof_wR_factor       0.04121
_pd_proc_wavelength              0.80044
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.6036
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     52
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.00988
_refine_ls_R_Fsqd_factor         0.01001
_refine_ls_R_I_factor            0.01962
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d5dt00773a2.cif
_cod_data_source_block           MnBP-1_45eq
_cod_database_code               7719920