Synthesis, crystal structure and Hirshfeld surface analysis of the tetrakis complex NaNdPyr4(i-PrOH)2·i-PrOH with a carbacylamidophosphate of the amide type
Kariaka, Nataliia S.; Dyakonenko, Viktoriya V.; Znovjyak, Kateryna O.; Shishkina, Svitlana V.; Amirkhanov, Volodymyr M.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 1218–1222; doi:10.1107/S2056989023010071

data_2022952
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of the
 tetrakis complex NaNdPyr4(i-PrOH)2&#x00B7;i-PrOH with a
 carbacylamidophosphate of the amide type
;
_journal_coeditor_code           MW2199
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1218
_journal_page_last               1222
_journal_paper_doi               10.1107/S2056989023010071
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac
'[Na Nd (C10 H16 Cl3 N3 O2)4 (C3 H8 O1)2], C3 H8 O'
_chemical_formula_moiety         'C46 H80 Cl12 N12 Na Nd O10 P4, C3 H8 O'
_chemical_formula_sum            'C49 H88 Cl12 N12 Na Nd O11 P4'
_chemical_formula_weight         1737.82
_chemical_name_systematic
'Tetrakis{<i>N</i>-[bis(pyrrolidin-1-yl)phosphoryl]acetamidato}bis(propan-2-ol)neodymiumsodium propan-2-ol monosolvate'
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                98.301(3)
_cell_angle_beta                 97.814(3)
_cell_angle_gamma                117.051(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7712(4)
_cell_length_b                   13.6102(4)
_cell_length_c                   24.7288(8)
_cell_measurement_reflns_used    6677
_cell_measurement_temperature    103
_cell_measurement_theta_max      30.1390
_cell_measurement_theta_min      3.2830
_cell_volume                     3687.5(2)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> 1.5 (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      103.00
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29184
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.091
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro, Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             1778
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         14464
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+3.2978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                12181
_reflns_number_total             14464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2199sup1.cif
_cod_data_source_block           I
_cod_database_code               2022952
_shelx_hkl_checksum              27285
_shelx_res_checksum              2058
_cod_database_fobs_code 2022952