Synthesis of bimetallic trifluoroacetates through a crystallochemical investigation of their monometallic counterparts: the case of (A, A')(CF3COO)2·nH2O (A, A' = Mg, Ca, Sr, Ba, Mn).
Dulani Dhanapala, B.; Mannino, Natalie A.; Mendoza, Laura M.; Tauni Dissanayake, K.; Martin, Philip D.; Suescun, Leopoldo; Rabuffetti, Federico A.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1420–1430; doi:10.1039/c6dt04152c

data_7041907
_publ_section_title
;
 Synthesis of bimetallic trifluoroacetates through a crystallochemical
 investigation of their monometallic counterparts: the case of (A,
 A')(CF3COO)2&#x00B7;nH2O (A, A' = Mg, Ca, Sr, Ba, Mn).
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1420
_journal_page_last               1430
_journal_paper_doi               10.1039/c6dt04152c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C4 H8 F6 Mg0.45 Mn0.55 O8'
_chemical_formula_weight         339.19
_chemical_properties_physical    ', Deliquescent'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-02 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                88.761(4)
_cell_angle_beta                 63.982(3)
_cell_angle_gamma                71.251(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1926(6)
_cell_length_b                   9.0995(7)
_cell_length_c                   9.4154(7)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      3.085
_cell_volume                     591.39(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6410
_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         30.653
_diffrn_reflns_theta_min         2.387
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       block
_exptl_crystal_F_000             338
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         6410
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0257P)^2^+0.1582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5166
_reflns_number_total             6410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04152c2.cif
_cod_data_source_block           MnMgTFA2_final_twin5
_cod_original_cell_volume        591.40(8)
_cod_database_code               7041907
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.894
_shelx_res_checksum              33295