Ndiaye-Gueye, Mbossé; Traoré, Bocar; Thiam, Ibrahima Elhadji; Diouf, Ousmane; Wenger, Emmanuel; Sall, Abdou Salam; Lecomte, Claude; Gaye, Mohamed; Acta Crystallographica, Section E: Crystallographic Communications 81 (2025) 85–89; doi:10.1107/S2056989024012349

data_1573535
_journal_coeditor_code           PK2715
_journal_issue                   1
_journal_name_full
'Acta Crystallographica, Section E: Crystallographic Communications'
_journal_page_first              85
_journal_page_last               89
_journal_paper_doi               10.1107/S2056989024012349
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac
'[La2 (C2 H3 O2)4 (C11 H10 N4) (H2 O1)4] (N1 O3)2, 0.5H2 O'
_chemical_formula_moiety
'C30 H40 La2 N8 O12 2+, 2(N1 O3 -), 0.5(H2 O)'
_chemical_formula_sum            'C30 H41 La2 N10 O18.5'
_chemical_formula_weight         1115.55
_chemical_name_systematic
;Di-\m-acetato-\k^4^<i>O</i>:<i>O'</i>-bis{(acetato-\k^2^<i>O</i>,<i>O</i>')tetraaqua[1-(pyridin-2-ylmethylidene-\k<i>N</i>)-2-(pyridin-2-yl-\k<i>N</i>)hydrazine-\k<i>N</i>^1^]lanthanum(III)}
dinitrate hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 114.213(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1170(11)
_cell_length_b                   17.8366(19)
_cell_length_c                   11.8094(12)
_cell_measurement_reflns_used    21184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4120
_cell_measurement_theta_min      2.6650
_cell_volume                     2135.7(4)
_computing_cell_refinement
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_data_collection
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_data_reduction
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8'
_diffrn_measurement_method
;
Single crystals were positioned at 35, 40, 35, and 28 mm
from the detector
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72063
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.434
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.4235
_exptl_absorpt_correction_T_min  0.2151
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.945
_refine_ls_extinction_coef       0.00071(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10392
_refine_ls_number_restraints     781
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0112P)^2^+1.5461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                7368
_reflns_number_total             10392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2715.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C30 H41 La2 N10 O18.50'
_cod_database_code               1573535
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.821
_shelx_hkl_checksum              95808
_shelx_res_checksum              54180