Two mixed-ligand lanthanide‒hydrazone complexes: [Pr(NCS)~3~(pbh)~2~]·H~2~O and [Nd(NCS)(NO~3~)(pbh)~2~(H~2~O)]NO~3~·2.33H~2~O [pbh is <i>N</i>'-(pyridin-2-ylmethylidene)benzohydrazide, C~13~H~11~N~3~O]
Paschalidis, Damianos G.; Harrison, William T. A.; Acta Crystallographica Section E 72 (2016) 191–195; doi:10.1107/S2056989015024962

data_2241469
_publ_section_title
;
 Two mixed-ligand lanthanide--hydrazone complexes:
 [Pr(NCS)~3~(pbh)~2~]&#x00B7;H~2~O and
 [Nd(NCS)(NO~3~)(pbh)~2~(H~2~O)]NO~3~&#x00B7;2.33H~2~O [pbh is
 <i>N</i>'-(pyridin-2-ylmethylidene)benzohydrazide, C~13~H~11~N~3~O]
;
_journal_coeditor_code           SU5267
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              191
_journal_page_last               195
_journal_paper_doi               10.1107/S2056989015024962
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Nd (N C S) (N O3) (C13 H11 N3 O)2 (H2 O)] N O3, 2.33H2 O'
_chemical_formula_moiety         'C27 H24 N8 Nd O6 S, N O3, 2.33(H2 O)'
_chemical_formula_sum            'C27 H28.66 N9 Nd O11.33 S'
_chemical_formula_weight         836.78
_chemical_name_systematic
'Aqua(nitrato-\k^2^<i>O</i>,<i>O</i>')[<i>N</i>'-(pyridin-2-ylmethylidene-\k<i>N</i>)benzohydrazide-\k^2^<i>N</i>',<i>O</i>](thiocyanato-\k<i>N</i>)neodymium(III) nitrate 2.33-hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_measurement_theta_min      2.91
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_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
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HKL Denzo and Scalepack (Otwinowski & Minor 1997) & SORTAV
(Blessing 1995)
;
_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012)
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publCIF (Westrip, 2010)
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SHELXL2014 (Sheldrick, 2015)
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SHELXS-97 (Sheldrick, 2008)
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_diffrn_ambient_temperature      120(2)
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_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0379
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41570
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_diffrn_reflns_theta_max         27.191
_diffrn_reflns_theta_min         2.929
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_exptl_absorpt_correction_T_max  0.922
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            'light yellow-brown'
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_exptl_crystal_description       slab
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0194P)^2^+4.1799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                6473
_reflns_number_total             7796
_reflns_threshold_expression     'I > 2\s(I)'
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