(Acetone-2κ<i>O</i>){μ-6,6'-dimethoxy-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato-κ^8^1:2<i>O</i>^6^,<i>O</i>^1^,<i>O</i>^1'^,<i>O</i>^6'^:<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}tris(nitrato-1κ^2^<i>O</i>,<i>O</i>')copper(II)terbium(III)
Sun, Wen-Bin; Yan, Peng-Fei; Li, Guang-Ming; Hou, Guang-Feng; Acta Crystallographica Section E 65 (2009) m780–m781; doi:10.1107/S1600536809022077

data_2222282
_publ_section_title
(Acetone-2\k<i>O</i>){\m-6,6'-dimethoxy-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato-\k^8^1:2<i>O</i>^6^,<i>O</i>^1^,<i>O</i>^1'^,<i>O</i>^6'^:<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}tris(nitrato-1\k^2^<i>O</i>,<i>O</i>')copper(II)terbium(III)
_journal_coeditor_code           CV2566
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m780
_journal_page_last               m781
_journal_paper_doi               10.1107/S1600536809022077
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu Tb (C19 H20 N2 O4) (N O3)3 (C3 H6 O)]'
_chemical_formula_moiety         'C22 H26 Cu N5 O14 Tb'
_chemical_formula_sum            'C22 H26 Cu N5 O14 Tb'
_chemical_formula_weight         806.94
_chemical_name_systematic
;
(Acetone-2\k<i>O</i>){\m-6,6'-dimethoxy-2,2'-[propane-1,2-
diylbis(nitrilomethylidyne)]diphenolato-
\k^8^1:2<i>O</i>^6^,<i>O</i>^1^,<i>O</i>^1'^,<i>O</i>^6'^:
<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}tris(nitrato-
1\k^2^<i>O</i>,<i>O</i>')copper(II)terbium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.085(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8923(9)
_cell_length_b                   18.8321(18)
_cell_length_c                   15.5982(15)
_cell_measurement_reflns_used    3804
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      2.33
_cell_volume                     2894.4(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15732
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.234
_exptl_absorpt_correction_T_max  0.5906
_exptl_absorpt_correction_T_min  0.5626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5696
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.3818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                4296
_reflns_number_total             5696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2566.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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/c'
_cod_database_code               2222282
_cod_database_fobs_code          2222282