Nd(III) and Dy(III) coordination compounds based on 1H-tetrazolate-5-acetic acid ligands: Synthesis, crystal structures and catalytic properties
Li, Qiao-Yun; Chen, Dian-Yu; He, Ming-Hua; Yang, Gao-Wen; Shen, Lei; Zhai, Chun; Shen, Wei; Gu, Kun; Zhao, Jing-Jing; Journal of Solid State Chemistry 190 (2012) 196–201; doi:10.1016/j.jssc.2012.02.007

data_1563007
_publ_section_title
;
 Nd(III) and Dy(III) coordination compounds based on
 1H-tetrazolate-5-acetic acid ligands: Synthesis, crystal structures and
 catalytic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              196
_journal_page_last               201
_journal_paper_doi               10.1016/j.jssc.2012.02.007
_journal_volume                  190
_journal_year                    2012
_chemical_formula_moiety         'C9 H18 N12 Nd2 O12, H O0.50, H O0.50, H2 O'
_chemical_formula_sum            'C9 H22 N12 Nd2 O14'
_chemical_formula_weight         810.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.191(4)
_cell_angle_beta                 73.936(5)
_cell_angle_gamma                86.331(4)
_cell_formula_units_Z            2
_cell_length_a                   9.601(2)
_cell_length_b                   10.380(2)
_cell_length_c                   14.231(7)
_cell_measurement_temperature    291(2)
_cell_volume                     1281.5(7)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11876
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.090
_exptl_absorpt_correction_T_max  0.4402
_exptl_absorpt_correction_T_min  0.3734
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                3504
_reflns_number_total             5006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-190-196.cif
_cod_data_source_block           t
_cod_database_code               1563007