A new compound Mn5P4O20H8 achieving efficient heavy metal removal to the ppb level through a dual chemisorption–ion exchange pathway
Deng, Mingxia; Liu, Weijing; Liu, Qian; Sun, Du; Huang, Fuqiang; Environmental Science: Nano 9 (2022) 1146–1155; doi:10.1039/D1EN00928A

data_1566127
_publ_section_title
;
 A new compound Mn5P4O20H8 achieving efficient heavy metal removal to the
 ppb level through a dual chemisorption--ion exchange pathway
;
_journal_issue                   3
_journal_name_full               'Environmental Science: Nano'
_journal_page_first              1146
_journal_page_last               1155
_journal_paper_doi               10.1039/D1EN00928A
_journal_volume                  9
_journal_year                    2022
_chemical_formula_sum            'H2 Mn1.25 O5 P'
_chemical_formula_weight         181.66
_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'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-10 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.532(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.6182(8)
_cell_length_b                   9.1333(4)
_cell_length_c                   9.4921(4)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     1517.48(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    4.585
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.181
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+2.4312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2174
_reflns_number_total             2328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1en00928a2.cif
_cod_data_source_block           MnPO
_cod_depositor_comments          'Adding full bibliography for 1566127.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1566127
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              19711