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_4344771
_publ_section_title
;
 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            'C6 H4 Ca1.5 F9 O8'
_chemical_formula_weight         435.22
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.710(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4572(3)
_cell_length_b                   9.3568(3)
_cell_length_c                   16.5456(5)
_cell_measurement_reflns_used    9308
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      37.51
_cell_measurement_theta_min      3.063
_cell_volume                     1463.99(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.2008
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            133652
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.596
_diffrn_reflns_theta_min         3.063
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       irregular
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.164
_refine_diff_density_max         2.112
_refine_diff_density_min         -2.043
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         133652
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0925
_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^)+(0.0887P)^2^+4.3049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2372
_refine_ls_wR_factor_ref         0.2628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                84283
_reflns_number_total             133652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02081_si_004.cif
_cod_data_source_block           03-ls
_cod_database_code               4344771
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              94039
_shelx_hkl_checksum              66449