{μ-6,6'-Dimethoxy-2,2'-[butane-1,4-diylbis(nitrilomethylidyne)]diphenolato-1:2κ^8^<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)gadolinium(III)
Chan, Christopher; Yang, Xiaoping; Jones, Richard A.; Holliday, Bradley J.; Stanley, Julie M.; Acta Crystallographica Section E 66 (2010) m576–m577; doi:10.1107/S1600536810014716

data_2225890
_publ_section_title
;
 {\m-6,6'-Dimethoxy-2,2'-[butane-1,4-diylbis(nitrilomethylidyne)]diphenolato-1:2\k^8^<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)gadolinium(III)
;
_journal_coeditor_code           HY2285
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m576
_journal_page_last               m577
_journal_paper_doi               10.1107/S1600536810014716
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Gd (C20 H22 N2 O4) (N O3)3]'
_chemical_formula_moiety         'C20 H22 Cu Gd N5 O13'
_chemical_formula_sum            'C20 H22 Cu Gd N5 O13'
_chemical_formula_weight         761.22
_chemical_name_systematic
;
{\m-6,6'-Dimethoxy-2,2'-[butane-1,4-diylbis(nitrilomethylidyne)]diphenolato-
1:2\k^8^<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)gadolinium(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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.795(2)
_cell_length_b                   14.730(3)
_cell_length_c                   14.892(3)
_cell_measurement_reflns_used    8776
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      31.88
_cell_measurement_theta_min      1.76
_cell_volume                     2543.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku MiniFlexII CCD'
_diffrn_measurement_method       'thin-slice \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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14367
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.498
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.692
_refine_diff_density_min         -1.349
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0793P)^2^+1.3271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                4090
_reflns_number_total             4460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2285.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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225890
_cod_database_fobs_code          2225890