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_7038391
_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 Gd2 N3 O15'
_chemical_formula_sum            'C33 H39 Gd2 N3 O15'
_chemical_formula_weight         1032.17
_chemical_name_systematic
;
 ?
;
_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             2015-02-18
_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                 99.1347(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9150(18)
_cell_length_b                   12.1431(13)
_cell_length_c                   18.533(2)
_cell_measurement_reflns_used    3851
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.072
_cell_measurement_theta_min      2.426
_cell_volume                     3758.4(7)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.210
_diffrn_reflns_theta_min         1.515
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.571
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'according to the Bruker software'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.403
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         12458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0561P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9833
_reflns_number_total             12458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt05060j2.cif
_cod_data_source_block           gdbida2_0m
_cod_depositor_comments
'Adding full bibliography for 7038389--7038395.cif.'
_cod_database_code               7038391
_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 O(H,H) groups
2.a Rotating group:
 O4(H4A,H4B), O9(H9A,H9B), O15(H15A,H15B)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C12(H12A,H12B), C15(H15C,H15D),
 C16(H16A,H16B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C9(H9), C8(H8), C7(H7), C22(H22), C21(H21), C20(H20),
 C19(H19), C18(H18), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
2.d Fitted hexagon refined as free rotating group:
 C6(C11,C10,C9,C8,C7), C17(C22,C21,C20,C19,C18), C28(C29,C30,C31,C32,C33)
;
_shelx_res_checksum              61112
_olex2_submission_special_instructions 'No special instructions were received'