[<i>N</i>,<i>N</i>'-Bis(3-methoxy-2-oxidobenzylidene)ethylenediammonium-κ^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']tris(nitrato-κ^2^<i>O</i>,<i>O</i>')dysprosium(III)
Gao, Ting; Li, Guang-Ming; Gao, Po; Yan, Peng-Fei; Hou, Guang-Feng; Acta Crystallographica Section E 65 (2009) m1585–; doi:10.1107/S1600536809047436

data_2224420
_publ_section_title
'[<i>N</i>,<i>N</i>'-Bis(3-methoxy-2-oxidobenzylidene)ethylenediammonium-\k^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']tris(nitrato-\k^2^<i>O</i>,<i>O</i>')dysprosium(III)'
_journal_coeditor_code           RZ2383
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1585
_journal_paper_doi               10.1107/S1600536809047436
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Dy (N O3)3 (C18 H20 N2 O4)]'
_chemical_formula_moiety         'C18 H20 Dy N5 O13'
_chemical_formula_sum            'C18 H20 Dy N5 O13'
_chemical_formula_weight         676.89
_chemical_name_systematic
;[<i>N</i>,<i>N</i>'-Bis(3-methoxy-2-oxidobenzylidene)ethylenediammonium-
\k^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']tris(nitrato-
\k^2^<i>O</i>,<i>O</i>')dysprosium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.302(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.126(5)
_cell_length_b                   11.860(4)
_cell_length_c                   14.628(4)
_cell_measurement_reflns_used    20034
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      55.02
_cell_measurement_theta_min      6.70
_cell_volume                     2374.7(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22587
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.224
_exptl_absorpt_correction_T_max  0.5129
_exptl_absorpt_correction_T_min  0.4539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0164P)^2^+1.5062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                4850
_reflns_number_total             5430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2383.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224420
_cod_database_fobs_code          2224420