Four isostructural lanthanide(III) coordination compounds based on a new <i>N</i>-oxydic pyridyl naphthalenediimide ligand: synthesis and characterization
Xiang, Zheng; Shan, Yue-Bin; Li, Tao; Huang, Chang-Cang; Huang, Xi-He; Lin, Mei-Jin; Acta Crystallographica Section C 75 (2019) 38–45; doi:10.1107/S2053229618017357

data_2021420
_publ_section_title
;
 Four isostructural lanthanide(III) coordination compounds based on a new
 <i>N</i>-oxydic pyridyl naphthalenediimide ligand: synthesis and
 characterization
;
_journal_coeditor_code           QF3018
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              38
_journal_page_last               45
_journal_paper_doi               10.1107/S2053229618017357
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Er (C26 H16 N4 O4)1.5 (N O3)3], C H4 O'
_chemical_formula_sum            'C40 H28 Er N9 O19'
_chemical_formula_weight         1105.97
_chemical_name_systematic
'<i>catena</i>-poly[[[tris(nitrato-\k^2^<i>O</i>,<i>O</i>')erbium(III)]-bis{\m-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-\k^2^<i>O</i>:<i>O</i>'}-[tris(nitrato-\k^2^<i>O</i>,<i>O</i>')erbium(III)]-\m-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-\k^2^<i>O</i>:<i>O</i>'] methanol disolvate]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.532(2)
_cell_angle_beta                 103.449(2)
_cell_angle_gamma                106.019(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8242(2)
_cell_length_b                   15.2333(3)
_cell_length_c                   15.8956(4)
_cell_measurement_reflns_used    18978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.0550
_cell_measurement_theta_min      2.4360
_cell_volume                     2011.59(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28106
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.718
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.6579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                7631
_reflns_number_total             8170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qf3018sup1.cif
_cod_data_source_block           Er
_cod_depositor_comments
'Adding full bibliography for 2021417--2021420.cif.'
_cod_original_cell_volume        2011.59(8)
_cod_original_formula_sum        'C39 H24 Er N9 O18, C H4 O'
_cod_database_code               2021420
_cod_database_fobs_code          2021420
_shelx_hkl_checksum              19789
_shelx_res_checksum              16271