Novel quadruple-stranded heterometallic Ln2Na complexes hosting sodium ions inside the cryptand-like cavity
Horniichuk, Oleksandr Ye.; Trush, Victor A.; Kariaka, Nataliia S.; Shishkina, Svitlana V.; Dyakonenko, Viktoriya V.; Severinovskaya, Olga V.; Gawryszewska, Paula; Domasevitch, Kostiantyn V.; Watras, Adam; Amirkhanov, Vladimir M.; New Journal of Chemistry 45 (2021) 22361–22368; doi:10.1039/D1NJ04353F

data_7061076
_publ_section_title
;
 Novel quadruple-stranded heterometallic Ln2Na complexes hosting sodium
 ions inside the cryptand-like cavity
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22361
_journal_page_last               22368
_journal_paper_doi               10.1039/D1NJ04353F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C36 H54 F24 N8 Na2 Nd2 O35 P8'
_chemical_formula_weight         2197.09
_chemical_name_systematic
;
Disodium tetrakis-[(N,N'-bis(dimethoxyphosphoryl)hexafluoroglutaramido)]-
aqua-dineodymium(III) Dihydrate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                105.257(2)
_cell_angle_beta                 104.052(2)
_cell_angle_gamma                109.3800(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1643(2)
_cell_length_b                   12.6444(2)
_cell_length_c                   14.1504(3)
_cell_measurement_reflns_used    24283
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      77.465
_cell_measurement_theta_min      3.474
_cell_volume                     1845.88(7)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)
;
_computing_data_reduction
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      ' 2866 frames, detector distance = 80 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24157
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         77.299
_diffrn_reflns_theta_min         12.774
_diffrn_source                   'GeniX 3D HF Cu'
_exptl_absorpt_coefficient_mu    13.769
_exptl_absorpt_correction_T_max  0.5762
_exptl_absorpt_correction_T_min  0.3032
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_description       prism
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         7381
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1241P)^2^+0.6984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6805
_reflns_number_total             7381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04353f2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7061074--7061076.cif.'
_cod_original_cell_volume        1845.88(6)
_cod_database_code               7061076
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.405
_shelx_estimated_absorpt_t_max   0.609
_shelx_res_checksum              95073