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_7711816
_publ_section_title
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 Reactivity of bi- and monometallic trifluoroacetates towards amorphous
 SiO2
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02822K
_journal_year                    2022
_chemical_formula_sum            'C18 Cs4 F28 Mn3 O18'
_chemical_formula_weight         1732.64
_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-2018/3
_audit_update_record
;
2022-08-12 deposited with the CCDC.	2022-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.826(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0511(9)
_cell_length_b                   13.1715(6)
_cell_length_c                   20.1613(10)
_cell_measurement_reflns_used    9698
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.563
_cell_measurement_theta_min      2.486
_cell_volume                     4350.6(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            173948
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.343
_diffrn_reflns_theta_min         1.905
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.341
_exptl_absorpt_correction_T_max  0.0884
_exptl_absorpt_correction_T_min  0.0511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_description       block
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.022
_refine_diff_density_max         3.656
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         15503
_refine_ls_number_restraints     1618
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+20.3017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10455
_reflns_number_total             15503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02822k2.cif
_cod_data_source_block           FARMRIHNM_07_91_mP_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711816
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.911
_exptl_absorpt_special_details
;
Krause, L., Herbst-Irmer R., Sheldrick G.M., Stalke D. (2015) J. Appl. Cryst. (2015). 48, 3-10
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_shelx_res_checksum              29249