Dinuclear lanthanide(iii)/zinc(ii) complexes with methyl 2-pyridyl ketone oxime.
Anastasiadis, Nikolaos C.; Polyzou, Christina D.; Kostakis, George E.; Bekiari, Vlasoula; Lan, Yanhua; Perlepes, Spyros P.; Konidaris, Konstantis F.; Powell, Annie K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19791–19795; doi:10.1039/c5dt03663a

data_1540024
_publ_section_title
;
 Dinuclear lanthanide(iii)/zinc(ii) complexes with methyl 2-pyridyl ketone
 oxime.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19791
_journal_page_last               19795
_journal_paper_doi               10.1039/c5dt03663a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C42 H45 Eu N12 O6 Zn, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C42 H49 Cl2 Eu N12 O16 Zn'
_chemical_formula_weight         1266.16
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2014-08-27 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                96.519(11)
_cell_angle_beta                 113.081(10)
_cell_angle_gamma                109.850(9)
_cell_formula_units_Z            2
_cell_length_a                   13.8641(15)
_cell_length_b                   14.5627(19)
_cell_length_c                   15.190(2)
_cell_measurement_reflns_used    9267
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      1.52
_cell_volume                     2543.6(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0919
_diffrn_reflns_av_unetI/netI     0.1758
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17067
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.756
_diffrn_reflns_theta_min         1.520
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.8344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.794
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         10653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4678
_reflns_number_total             10653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03663a2.cif
_cod_data_source_block           cp128e
_cod_depositor_comments
'Adding full bibliography for 1540024--1540025.cif.'
_cod_original_cell_volume        2543.6(6)
_cod_database_code               1540024
_shelxl_version_number           2014-1
_shelx_estimated_absorpt_t_max   0.929
_shelx_estimated_absorpt_t_min   0.834
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O15(H15D,H15E), O16(H16A,H16B)
2.b Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C29(H29A,H29B,
 H29C), C36(H36A,H36B,H36C)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41), C42(H42)
2.d Tetrahedral OH refined with riding coordinates:
 O1(H1), O2(H2), O3(H3)
2.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'