[<i>N</i>,<i>N</i>'-Bis(3-methoxy-2-oxidobenzylidene)ethane-1,2-diaminium-κ^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']tris(nitrato-κ^2^<i>O</i>,<i>O</i>')erbium(III)
Gao, Ting; Li, Guang-Ming; Gao, Po; Yan, Peng-Fei; Hou, Guang-Feng; Acta Crystallographica Section E 66 (2010) m107–; doi:10.1107/S1600536809055184

data_2225084
_publ_section_title
'[<i>N</i>,<i>N</i>'-Bis(3-methoxy-2-oxidobenzylidene)ethane-1,2-diaminium-\k^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']tris(nitrato-\k^2^<i>O</i>,<i>O</i>')erbium(III)'
_journal_coeditor_code           PK2218
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m107
_journal_paper_doi               10.1107/S1600536809055184
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Er (N O3)3 (C18 H20 N2 O4)]'
_chemical_formula_moiety         'C18 H20 Er N5 O13'
_chemical_formula_sum            'C18 H20 Er N5 O13'
_chemical_formula_weight         681.65
_chemical_name_systematic
;
[<i>N</i>,<i>N</i>'-Bis(3-methoxy-2-oxidobenzylidene)ethane-1,2-diaminium-
\k^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']tris(nitrato-
\k^2^<i>O</i>,<i>O</i>')erbium(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                 103.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.098(3)
_cell_length_b                   11.865(2)
_cell_length_c                   14.571(3)
_cell_measurement_reflns_used    19557
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      55.00
_cell_measurement_theta_min      6.71
_cell_volume                     2365.1(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (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_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21792
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.626
_exptl_absorpt_correction_T_max  0.368
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5358
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0212P)^2^+1.4950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                4748
_reflns_number_total             5358
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2218.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_cell_volume        2365.1(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225084
_cod_database_fobs_code          2225084