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_7711815
_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_sum            'C9 F14 K2 Mn1.5 O9'
_chemical_formula_weight         678.70
_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
;
2022-07-05 deposited with the CCDC.	2022-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.993(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5481(9)
_cell_length_b                   13.7303(7)
_cell_length_c                   19.5024(9)
_cell_measurement_reflns_used    7994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.054
_cell_measurement_theta_min      2.225
_cell_volume                     4415.7(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0936
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            128258
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.853
_diffrn_source                   'Mo sealed source'
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.253
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         10971
_refine_ls_number_restraints     733
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0230P)^2^+5.7738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7790
_reflns_number_total             10971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02822k2.cif
_cod_data_source_block           FAR_HNM_06_42_2_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C9 F14 K2 Mn1.50 O9'
_cod_database_code               7711815
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              5812