High-resolution crystal structure of the double nitrate hydrate [La(NO3)6]2[Ni(H2O)6]3·6H2O
Bi, David Wenhua; Liu, Yong; Magrez, Arnaud; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S205698902400327X

data_2023122
_publ_section_title
;
 High-resolution crystal structure of the double nitrate hydrate
 [La(NO3)6]2[Ni(H2O)6]3&#x00B7;6H2O
;
_journal_coeditor_code           TX2083
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902400327X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[La (N O3)6]2 [Ni (H2 O)6]3, 6H2 O'
_chemical_formula_moiety         '2(La N6 O18 3-), 3(H12 Ni O6 2+), 6(H2 O)'
_chemical_formula_sum            'H48 La2 N12 Ni3 O60'
_chemical_formula_weight         1630.45
_chemical_name_systematic
;
Bis[hexakis(nitrato-\k^2^<i>O</i>,<i>O</i>')lanthanum(III)]
tris[hexaaquanickel(II)] hexahydrate
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.02300(10)
_cell_length_b                   11.02300(10)
_cell_length_c                   34.4826(4)
_cell_measurement_reflns_used    22661
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      36.2450
_cell_measurement_theta_min      2.2040
_cell_volume                     3628.53(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy-i HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            27264
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.021
_diffrn_reflns_theta_min         2.214
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2430
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.382
_refine_ls_extinction_coef       0.00015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0134
_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^)+(0.0161P)^2^+2.1621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0338
_refine_ls_wR_factor_ref         0.0342
_reflns_number_gt                2663
_reflns_number_total             2833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2083.cif
_cod_data_source_block           I
_cod_original_cell_volume        3628.53(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2023122
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.731
_shelx_hkl_checksum              24453
_shelx_res_checksum              5034