Triaquatris(2,6-dinitrophenolato)neodymium(III)
Suh, Hong Ryol; Suh, Hyung Sock; Yun, Sock Sung; Lee, Eun Kwang; Kang, Sung Kwon; Acta Crystallographica Section E 58 (2002) m284–m286; doi:10.1107/S1600536802008267

data_2201010
_publ_section_title
;
 Triaquatris(2,6-dinitrophenolato)neodymium(III)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m284
_journal_page_last               m286
_journal_paper_doi               10.1107/S1600536802008267
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Nd (C6 H3 N2 O5)3 (H2 O)3]'
_chemical_formula_moiety         'C18 H15 N6 Nd O18'
_chemical_formula_sum            'C18 H15 N6 Nd O18'
_chemical_formula_weight         747.6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.800(5)
_cell_angle_beta                 74.710(5)
_cell_angle_gamma                69.236(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6451(5)
_cell_length_b                   11.8493(7)
_cell_length_c                   13.9227(11)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.56
_cell_measurement_theta_min      4.7
_cell_volume                     1258.88(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6904
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.164
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.61
_refine_diff_density_min         -0.778
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.4061P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                4661
_reflns_number_total             5757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6003.cif
_cod_data_source_block           I
_cod_original_cell_volume        1258.88(14)
_cod_database_code               2201010
_cod_database_fobs_code          2201010