Reactivity of bi- and monometallic trifluoroacetates towards amorphous SiO2
Munasinghe, Hashini N.; Imer, Marcos R.; Szlag, Regina G.; Suescun, Leopoldo; Rabuffetti, Federico A.; Dalton Transactions  (2022) –; doi:10.1039/D2DT02822K

data_7711812
_publ_section_title
;
 Reactivity of bi- and monometallic trifluoroacetates towards amorphous
 SiO2
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02822K
_journal_year                    2022
_chemical_formula_moiety         ' (Na 1+)4, (Mn 2+)3, F 1-, (C2 O2 F3 1-)9 '
_chemical_formula_sum            'C18 F28 Mn3 Na4 O18'
_chemical_formula_weight         1292.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-07-02 deposited with the CCDC.	2022-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.246(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7531(18)
_cell_length_b                   12.4721(13)
_cell_length_c                   20.867(2)
_cell_measurement_reflns_used    2007
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      3.923
_cell_volume                     3893.7(7)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\w and \j scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            239117
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.782
_diffrn_reflns_theta_min         1.426
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.346
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         12053
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+4.5239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9311
_reflns_number_total             12053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02822k2.cif
_cod_data_source_block           Na4Mn3F(tfa)9
_cod_original_cell_volume        3893.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711812
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.680
_shelx_res_checksum              65210