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_4341071
_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            'C24 H52 N9 Nd O20'
_chemical_formula_weight         930.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.735(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.778(3)
_cell_length_b                   15.662(5)
_cell_length_c                   23.911(8)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      33.63
_cell_measurement_theta_min      3.83
_cell_volume                     3978(2)
_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      175(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            88264
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.07
_diffrn_reflns_theta_min         4.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.75
_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    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         11439
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0512P)^2^+2.9650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                9526
_reflns_number_total             11439
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5004484_si_002.cif
_cod_data_source_block           ndtmogano3
_cod_depositor_comments
'Adding full bibliography for 4341069--4341071.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4341071