Mononuclear and polynuclear complexes ligated by an iminodiacetic acid derivative: synthesis, structure, solution studies and magnetic properties.
Puentes, Roberto; Torres, Julia; Kremer, Carlos; Cano, Joan; Lloret, Francesc; Capucci, Davide; Bacchi, Alessia; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5356–5373; doi:10.1039/c5dt05060j

data_7038395
_publ_section_title
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 Mononuclear and polynuclear complexes ligated by an iminodiacetic acid
 derivative: synthesis, structure, solution studies and magnetic
 properties.
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_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5356
_journal_page_last               5373
_journal_paper_doi               10.1039/c5dt05060j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C24 H41 Cu Er N2 O18'
_chemical_formula_weight         876.39
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-02-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-01-29 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.430(10)
_cell_length_b                   6.733(4)
_cell_length_c                   25.260(10)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      5
_cell_volume                     3528(3)
_computing_data_collection       'Brueker software'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2011 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1640
_diffrn_reflns_av_unetI/netI     0.1474
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48847
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.079
_diffrn_reflns_theta_min         0.982
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'according to BRUKER software'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       prism
_exptl_crystal_F_000             1635
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.948
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.404
_refine_ls_extinction_coef       0.040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         9255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.1046
_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^)+(0.1346P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5272
_reflns_number_total             9255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt05060j2.cif
_cod_data_source_block           ercubida
_cod_depositor_comments
'Adding full bibliography for 7038389--7038395.cif.'
_cod_database_code               7038395
_shelxl_version_number           2013-4
_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 C(H,H,H) groups
2. Others
 Fixed Uiso: H11A(0.2) H11B(0.2) H12A(0.2) H12B(0.2) H13A(0.2) H13B(0.2)
 H14A(0.2) H14B(0.2) H15A(0.2) H15B(0.2) H18C(0.2) H16A(0.2) H16B(0.2)
 H18D(0.2) H17A(0.2) H17B(0.2)
 Fixed X: H11A(0.75302) H11B(0.69303) H12A(0.715261) H12B(0.75703) H13A(0.636)
 H13B(0.634529) H14A(0.855241) H14B(0.89389) H15A(0.80433) H15B(0.740029)
 H18C(0.713201) H16A(0.747499) H16B(0.777699) H18D(0.678101) H17A(1.2429)
 H17B(1.2027)
 Fixed Y: H11A(0.477489) H11B(0.35109) H12A(-0.18228) H12B(-0.04277) H13A(-
 0.024131) H13B(0.15688) H14A(-0.16261) H14B(0.030459) H15A(0.38422)
 H15B(0.4669) H18C(0.579399) H16A(0.2271) H16B(0.0569) H18D(0.425301)
 H17A(0.220901) H17B(0.329201)
 Fixed Z: H11A(0.06503) H11B(0.06927) H12A(-0.059571) H12B(-0.08661) H13A(-
 0.01872) H13B(0.01999) H14A(-0.000401) H14B(0.021841) H15A(-0.052371) H15B(-
 0.032331) H18C(0.265301) H16A(0.2154) H16B(0.188001) H18D(0.204599)
 H17A(0.2385) H17B(0.181901)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B),
 C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17)
3.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C12(C13,C14,C15,C16,C17)
3.d Idealised Me refined as rotating group:
 C101(H10C,H10D,H10E)

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_shelx_res_checksum              41639
_olex2_submission_special_instructions 'No special instructions were received'