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_7038389
_publ_section_title
;
 Mononuclear and polynuclear complexes ligated by an iminodiacetic acid
 derivative: synthesis, structure, solution studies and magnetic
 properties.
;
_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_moiety         'C33 H39 N3 Nd2 O15'
_chemical_formula_sum            'C33 H39 N3 Nd2 O15'
_chemical_formula_weight         1006.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-14
_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                 98.4413(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9634(9)
_cell_length_b                   12.2088(6)
_cell_length_c                   18.6928(9)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.720
_cell_measurement_theta_min      2.421
_cell_volume                     3829.4(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, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63175
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.290
_diffrn_reflns_theta_min         1.514
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.752
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1308 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.7062.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         12810
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+1.0163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10961
_reflns_number_total             12810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt05060j2.cif
_cod_data_source_block           ndbida1_0m
_cod_depositor_comments
'Adding full bibliography for 7038389--7038395.cif.'
_cod_database_code               7038389
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2A(0.029) H2B(0.029) H3A(0.028) H3B(0.028) H5A(0.033) H5B(0.033)
 H7(0.078) H8(0.128) H9(0.159) H10(0.128) H11(0.079) H13C(0.03) H13D(0.03)
 H14C(0.027) H14D(0.027) H16A(0.035) H16B(0.035) H18(0.069) H19(0.106)
 H20(0.117) H21(0.094) H22(0.065) H24A(0.03) H24B(0.03) H25A(0.027) H25B(0.027)
 H27A(0.031) H27B(0.031) H29(0.048) H30(0.067) H31(0.075) H32(0.072) H33(0.05)
 Fixed X: H2A(0.8097) H2B(0.8107) H3A(0.6873) H3B(0.6851) H5A(0.7178)
 H5B(0.6526) H7(0.6905) H8(0.7796) H9(0.9038) H10(0.9428) H11(0.857)
 H13C(0.6189) H13D(0.6404) H14C(0.6997) H14D(0.6154) H16A(0.5128) H16B(0.5101)
 H18(0.4622) H19(0.4053) H20(0.3901) H21(0.4313) H22(0.4876) H24A(0.7044)
 H24B(0.6164) H25A(0.5192) H25B(0.5148) H27A(0.7123) H27B(0.63) H29(0.7512)
 H30(0.7366) H31(0.6168) H32(0.5144) H33(0.5305)
 Fixed Y: H2A(0.5743) H2B(0.4966) H3A(0.4094) H3B(0.5075) H5A(0.7185)
 H5B(0.6926) H7(0.6683) H8(0.7215) H9(0.7829) H10(0.7898) H11(0.7388)
 H13C(0.1296) H13D(0.2184) H14C(0.3881) H14D(0.4076) H16A(0.2058) H16B(0.3314)
 H18(0.4578) H19(0.4918) H20(0.3516) H21(0.1773) H22(0.1426) H24A(0.0189) H24B(-
 0.0199) H25A(0.1121) H25B(0.1235) H27A(0.1954) H27B(0.2506) H29(0.036) H30(-
 0.0782) H31(-0.0845) H32(0.0274) H33(0.1496)
 Fixed Z: H2A(0.019) H2B(-0.0477) H3A(-0.09) H3B(-0.1445) H5A(-0.0229) H5B(-
 0.0888) H7(-0.21) H8(-0.2871) H9(-0.2416) H10(-0.1194) H11(-0.0408)
 H13C(0.3208) H13D(0.3812) H14C(0.329) H14D(0.352) H16A(0.2435) H16B(0.2264)
 H18(0.3081) H19(0.4115) H20(0.4894) H21(0.4678) H22(0.3646) H24A(0.0547)
 H24B(0.0301) H25A(0.0741) H25B(-0.01) H27A(-0.012) H27B(-0.0382) H29(-0.0698)
 H30(-0.1685) H31(-0.2445) H32(-0.2247) H33(-0.1282)
;
_shelx_res_checksum              67273
_olex2_submission_special_instructions 'No special instructions were received'