Structural and thermodynamic study of the complexes of Nd(III) with N,N,N',N'-tetramethyl-3-oxa-glutaramide and the acid analogues.
Tian, Guoxin; Teat, Simon J.; Rao, Linfeng; Inorganic chemistry 53 (2014) 9477–9485; doi:10.1021/ic5004484

data_4341070
_publ_section_title
;
 Structural and thermodynamic study of the complexes of Nd(III) with
 N,N,N',N'-tetramethyl-3-oxa-glutaramide and the acid analogues.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9477
_journal_page_last               9485
_journal_paper_doi               10.1021/ic5004484
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C18 H45 N3 Nd O19.5'
_chemical_formula_weight         759.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.568(2)
_cell_angle_beta                 80.663(2)
_cell_angle_gamma                87.874(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5311(7)
_cell_length_b                   12.2762(9)
_cell_length_c                   13.5139(8)
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.49
_cell_measurement_theta_min      2.88
_cell_volume                     1534.42(18)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22758
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.69
_diffrn_reflns_theta_min         2.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+0.5949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                8059
_reflns_number_total             8879
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5004484_si_003.cif
_cod_data_source_block           nddmoga
_cod_depositor_comments
'Adding full bibliography for 4341069--4341071.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C18 H45 N3 Nd O19.50'
_cod_database_code               4341070