Open-Framework Structures of Anhydrous Sr(CF3COO)2 and Ba(CF3COO)2.
Dissanayake, K. Tauni; Mendoza, Laura M.; Martin, Philip D.; Suescun, Leopoldo; Rabuffetti, Federico A.; Inorganic chemistry 55 (2015) 170–; doi:10.1021/acs.inorgchem.5b02081

data_4344770
_publ_section_title
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 Open-Framework Structures of Anhydrous Sr(CF3COO)2 and Ba(CF3COO)2.
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_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              170
_journal_paper_doi               10.1021/acs.inorgchem.5b02081
_journal_volume                  55
_journal_year                    2015
_chemical_formula_sum            'C4 Ba F6 O4'
_chemical_formula_weight         363.38
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   21.2541(18)
_cell_length_b                   21.2541(18)
_cell_length_c                   10.4984(10)
_cell_measurement_reflns_used    8652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.195
_cell_measurement_theta_min      2.233
_cell_volume                     4107.1(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21122
_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         26.361
_diffrn_reflns_theta_min         1.916
_exptl_absorpt_coefficient_mu    4.442
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_description       columnar
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0157P)^2^+35.9380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1545
_reflns_number_total             1871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02081_si_003.cif
_cod_data_source_block           BaTFA_iso_final
_cod_original_cell_volume        4107.1(8)
_cod_original_formula_sum        'C4 Ba1 F6 O4'
_cod_database_code               4344770
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.349
_shelx_estimated_absorpt_t_max   0.470
_shelx_res_checksum              10042
_shelx_hkl_checksum              16890