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_7041908
_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_moiety         'Ca 2+ 1.72, Mn2+ 1.28, C2O2F3 6, H2O 4'
_chemical_formula_sum            'C12 H8 Ca1.72 F18 Mn1.28 O16'
_chemical_formula_weight         889.46
_chemical_properties_physical    ', Deliquescent'
_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
_audit_update_record
;
2016-10-20 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.621(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0523(5)
_cell_length_b                   9.1619(5)
_cell_length_c                   16.3326(10)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.135
_cell_measurement_theta_min      2.549
_cell_volume                     1353.15(13)
_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 0.973
_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     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8732
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.839
_diffrn_reflns_theta_min         2.497
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_description       block
_exptl_crystal_F_000             873
_exptl_crystal_recrystallization_method 'crystallized from synthesis flask'
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.205
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8732
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0553P)^2^+0.3102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6192
_reflns_number_total             8732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04152c2.cif
_cod_data_source_block           MnCaTFA2-100k-final-5
_cod_database_code               7041908
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.801
_shelx_res_checksum              96140