A series of lanthanide complexes based on pyridine-3,5-dicarboxylate and succinate ligands: syntheses, structures and properties
Liu, Yi-Ting; Du, Yuan-Qi; Wu, Xiao; Zheng, Zhi-Peng; Lin, Xiao-Ming; Zhu, Li-Cai; Cai, Yue-Peng; CrystEngComm 16 (2014) 6797–; doi:10.1039/c4ce00417e

data_7215983
_publ_section_title
;
 A series of lanthanide complexes based on pyridine-3,5-dicarboxylate and
 succinate ligands: syntheses, structures and properties
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6797
_journal_paper_doi               10.1039/c4ce00417e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C9 H11 Er N O9, 2(H2 O)'
_chemical_formula_sum            'C9 H15 Er N O11'
_chemical_formula_weight         480.48
_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'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2014-03-20
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.925(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8585(14)
_cell_length_b                   13.4190(11)
_cell_length_c                   6.6158(6)
_cell_measurement_reflns_used    2367
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.59
_cell_volume                     1394.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8488
_diffrn_reflns_theta_full        25.1929
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    6.078
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928.1655
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.5058
_refine_diff_density_min         -0.9365
_refine_diff_density_rms         0.2347
_refine_ls_d_res_high            0.8348
_refine_ls_d_res_low             15.7070
_refine_ls_goodness_of_fit_ref   1.0237
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    25
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0237
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+12.9048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_gt                2087
_reflns_number_total             2493
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4ce00417e2.cif
_cod_data_source_block           CCDC
_cod_depositor_comments
'Adding full bibliography for 7215980--7215985.cif.'
_cod_database_code               7215983
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O4W(N1,O1,O2,O3,O4,O5,O6,O1W), O4W(H4Wa,H4Wb), O5W(H5Wa,H5Wb)
2.b Rotating group:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb), O3W(H3Wa,H3Wb)
2.c Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6)
;