Experimental and theoretical structural investigation of an ionic Nd coordination polymer.
Calisto, Victoria F. M.; De Abreu, Heitor A.; Diniz, Renata; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624008428

data_2312622
_publ_section_title
;
 Experimental and theoretical structural investigation of an ionic Nd
 coordination polymer.
;
_journal_coeditor_code           ZO3051
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624008428
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'[Nd3 (C7 H4 O5 S)4 (C6 H7 N3 O)2 (H2 O)12][Nd (C7 H4 O5 S)2 (C6 H7 N3 O)2 (H2 O)], 4.33H2 O'
_chemical_formula_sum            'C66 H86.67 N12 Nd4 O51.33 S6'
_chemical_formula_weight         2638.77
_chemical_name_systematic
;Poly[dodecaaquabis(\m-pyridine-4-carbohydrazide-\k^2^<i>N</i>:<i>O</i>)bis(\m~2~-4-sulfobenzoato-\k^2^<i>O</i>:<i>O</i>')bis(\m~3~-4-sulfobenzoato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'')trineodymium(III)]
<i>catena</i>-poly[aquabis(\m-pyridine-4-carbohydrazide-\k^2^<i>N</i>:<i>O</i>)bis(\m~2~-4-sulfobenzoato-\k^2^<i>O</i>:<i>O</i>')neodymium(III)] 4.33-hydrate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.6250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.4766(3)
_cell_length_b                   21.30790(10)
_cell_length_c                   10.33390(10)
_cell_measurement_reflns_used    79160
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      79.386
_cell_measurement_theta_min      2.118
_cell_volume                     9224.57(13)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022; Wang <i>et al.</i>, 2016;
Shekhah <i>et al.</i>,  2011)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022; Wang <i>et al.</i>, 2016;
Shekhah <i>et al.</i>,  2011)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022; Wang <i>et al.</i>, 2016;
Shekhah <i>et al.</i>,  2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012),
Mercury (Macrae <i>et al.</i>, 2020),
POV-Ray (Cason, 2004),
VMD (Humphrey <i>et al.</i>, 1996),
VESTA (Momma & Izumi, 2008),
MarvinSketch (ChemAxon, 2024) and
QtiPlot (Vasilief, 2024)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
OLEX2 (Dolomanov <i>et al.</i>,  2009), SHELXT2018 (Sheldrick,
2015<i>a</i>) and olex2.solve (Bourhis <i>et al.</i>,  2015),
;
_diffrn_ambient_temperature      301(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            135465
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.741
_diffrn_reflns_theta_min         2.109
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    19.109
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       block
_exptl_crystal_F_000             5249
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+22.8243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                9556
_reflns_number_total             9979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3051sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2312622
_shelx_estimated_absorpt_t_min   0.13
_shelx_estimated_absorpt_t_max   0.598
_shelx_hkl_checksum              96735
_shelx_res_checksum              65441
_cod_database_fobs_code 2312622