{μ-6,6'-Dimethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethylidyne)]diphenolato}trinitratocopper(II)lutetium(III)
Bao, Yan; Li, Guang-Ming; Yang, Fan; Yan, Peng-Fei; Chen, Peng; Acta Crystallographica Section E 66 (2010) m1683–m1684; doi:10.1107/S1600536810048245

data_2228633
_publ_section_title
;
 {\m-6,6'-Dimethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethylidyne)]diphenolato}trinitratocopper(II)lutetium(III)
;
_journal_coeditor_code           ZS2074
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1683
_journal_page_last               m1684
_journal_paper_doi               10.1107/S1600536810048245
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Lu (C22 H24 N2 O4) (N O3)3]'
_chemical_formula_moiety         'C22 H24 Cu Lu N5 O13'
_chemical_formula_sum            'C22 H24 Cu Lu N5 O13'
_chemical_formula_weight         804.98
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-bis(2-oxo-3-methoxybenzylidene)-1,2-diaminocyclohexane
tri(nitrato)copper(II)-lutetium(III)
{\m-6,6'-Dimethoxy-2,2'-[cyclohexane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}trinitratocopper(II)lutetium(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                 102.777(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.497(4)
_cell_length_b                   15.056(5)
_cell_length_c                   15.749(5)
_cell_measurement_reflns_used    4112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.01
_cell_volume                     2658.6(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19857
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.569
_exptl_absorpt_correction_T_max  0.4885
_exptl_absorpt_correction_T_min  0.4428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         4653
_refine_ls_number_restraints     441
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+9.3555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                4112
_reflns_number_total             4653
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2074.cif
_cod_data_source_block           I
_cod_original_cell_volume        2658.5(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228633
_cod_database_fobs_code          2228633