Synthesis and characterization of divalent metal-betaine-bistriflimide complexes: a property comparison with metal bistriflimide salts.
Guglielmero, Luca; Ciccone, Lidia; Mezzetta, Andrea; D'Andrea, Felicia; Guazzelli, Lorenzo; Pomelli, Christian Silvio; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16693–16708; doi:10.1039/d4dt01950d

data_7717030
_publ_section_title
;
 Synthesis and characterization of divalent metal-betaine-bistriflimide
 complexes: a property comparison with metal bistriflimide salts.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16693
_journal_page_last               16708
_journal_paper_doi               10.1039/d4dt01950d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C19 H33 Ca F12 N5 O14 S4'
_chemical_formula_weight         951.82
_chemical_name_systematic        CaBetTfN_2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-07-29 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                105.4270(10)
_cell_angle_beta                 105.0780(10)
_cell_angle_gamma                101.0740(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0322(2)
_cell_length_b                   15.1177(4)
_cell_length_c                   15.2478(4)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.39
_cell_volume                     1860.00(8)
_computing_cell_refinement       'Apex4 (Bruker AXS Inc., 2022)'
_computing_data_collection       'Apex4 (Bruker AXS Inc., 2022)'
_computing_data_reduction        'Apex4 (Bruker AXS Inc., 2022)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         2.387
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.880
_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            white
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0337P)^2^+1.7887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8259
_reflns_number_total             9211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01950d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717029--7717030.cif.
;
_cod_database_code               7717030
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              74642
_shelx_hkl_checksum              87496