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_7711813
_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            'C2 H0.5 F3 K0.5 O2'
_chemical_formula_weight         133.07
_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   geom
_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                 128.044(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.442(4)
_cell_length_b                   10.021(3)
_cell_length_c                   8.688(5)
_cell_measurement_reflns_used    15307
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.3075
_cell_measurement_theta_min      3.136
_cell_volume                     784.5(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.485
_diffrn_reflns_theta_min         3.040
_diffrn_source                   'Mo sealed source'
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6909
_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    2.253
_exptl_crystal_description       Needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.286
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                971
_reflns_number_total             1186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02822k2.cif
_cod_data_source_block           FARRGS03102_new_0ma_a
_cod_original_cell_volume        784.5(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C2 H0.50 F3 K0.50 O2'
_cod_database_code               7711813
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.807
_shelx_res_checksum              64837