A family of luminescent heterometallic coordination polymers based on lanthanide(iii) ions and 6-methyl-2-oxonicotinate: near-infrared/visible emitters and colour fine-tuning
Razquin-Bobillo, Laura; García, Jose Angel; Hernández, Ricardo; Rodríguez-Diéguez, Antonio; Cepeda, Javier; CrystEngComm 26 (2024) 6707–6718; doi:10.1039/D4CE00881B

data_7249597
_publ_section_title
;
 A family of luminescent heterometallic coordination polymers based on
 lanthanide(iii) ions and 6-methyl-2-oxonicotinate: near-infrared/visible
 emitters and colour fine-tuning
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              6707
_journal_page_last               6718
_journal_paper_doi               10.1039/D4CE00881B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C28 H30 N4 Na Nd O15, 8(H2 O)'
_chemical_formula_sum            'C28 H46 N4 Na Nd O23'
_chemical_formula_weight         973.92
_chemical_name_systematic
'Poly{[bis(2-oxo-6-methyl-1H-pyridine-3-carboxylato-kO,kO')(mu-2-oxo-6-methyl-1H-pyridine-3-carboxylato-kO,kO':kO'')(mu-2-oxo-6-methyl-1H-pyridine-3-carboxylato-kO,kO':kO',kO'')triaquasodium(I)neodymium(III)] octahydrate}'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-03-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-16 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2627(7)
_cell_length_b                   18.6667(9)
_cell_length_c                   22.9380(9)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      30.503
_cell_measurement_theta_min      2.182
_cell_volume                     7819.7(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            84592
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_min         2.097
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7530
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1146 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.7530.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             3976
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         11939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+5.1906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10036
_reflns_number_total             11939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00881b2.cif
_cod_data_source_block           1Nd
_cod_depositor_comments
'Adding full bibliography for 7249595--7249597.cif.'
_cod_database_code               7249597
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O10W(H10A,H10B), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O8W(H8WA,H8WB), O9W(H9WA,
 H9WB), O11W(H11A,H11B), O7W(H7WA,H7WB), O6W(H6WA,H6WB)
2.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
2.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1C(H1C), N1D(H1D), N1B(H1B), C4B(H4B), C4D(H4D), C5C(H5C),
 C5D(H5D), C5B(H5B), C4C(H4C)
2.d Idealised Me refined as rotating group:
 C61C(H61A,H61B,H61C), C61B(H61D,H61E,H61F), C61D(H61G,H61H,H61I), C61A(H61J,
 H61K,H61L)
;
_shelx_res_checksum              73431
_shelx_hkl_checksum              78677
_olex2_submission_special_instructions 'No special instructions were received'