Bis[6-methoxy-2-[(4-methylphenyl)iminiomethyl]phenolate-κ<i>O</i>^1^]tris(nitrato-κ^2^<i>O</i>,<i>O</i>')ytterbium(III) monohydrate
Liu, Jian-Feng; Liu, Jia-Lu; Zhao, Guo-Liang; Acta Crystallographica Section E 65 (2009) m1385–m1386; doi:10.1107/S1600536809041361

data_2224000
_publ_section_title
;Bis[6-methoxy-2-[(4-methylphenyl)iminiomethyl]phenolate-\k<i>O</i>^1^]tris(nitrato-\k^2^<i>O</i>,<i>O</i>')ytterbium(III)
 monohydrate
;
_journal_coeditor_code           SI2199
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1385
_journal_page_last               m1386
_journal_paper_doi               10.1107/S1600536809041361
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Yb (N O3)3 (C15 H15 N O2)2], H2 O'
_chemical_formula_moiety         'C30 H30 N5 O13 Yb, H2 O'
_chemical_formula_sum            'C30 H32 N5 O14 Yb'
_chemical_formula_weight         859.65
_chemical_name_systematic
;
Bis[6-methoxy-2-[(4-methylphenyl)iminiomethyl]phenolate-
\k<i>O</i>^1^]tris(nitrato-\k^2^<i>O</i>,<i>O</i>')ytterbium(III)
monohydrate
;
_space_group_IT_number           2
_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                97.3410(10)
_cell_angle_beta                 101.9290(10)
_cell_angle_gamma                106.5930(10)
_cell_formula_units_Z            2
_cell_length_a                   9.68780(10)
_cell_length_b                   9.9210(2)
_cell_length_c                   18.5998(3)
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.19
_cell_volume                     1642.63(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24571
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.924
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.883
_refine_diff_density_min         -0.764
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7543
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.3718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                6122
_reflns_number_total             7543
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2199.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2224000
_cod_database_fobs_code          2224000