Syntheses, Structures, and Magnetic Properties of Mononuclear CuIIand Tetranuclear CuII3MII(M = Cu, Co, or Mn) Compounds Derived fromN,N‘-Ethylenebis(3-ethoxysalicylaldimine): Cocrystallization Due to Potential Encapsulation of Water
Nayak, Malabika; Koner, Rajesh; Lin, Hsin-Huang; Flörke, Ulrich; Wei, Ho-Hsiang; Mohanta, Sasankasekhar; Inorganic Chemistry 45 (2006) 10764–10773; doi:10.1021/ic061049u

data_4332893
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Mononuclear CuIIand
 Tetranuclear CuII3MII(M = Cu, Co, or Mn) Compounds Derived
 fromN,N&#x2018;-Ethylenebis(3-ethoxysalicylaldimine):&#x00A0;
 Cocrystallization Due to Potential Encapsulation of Water
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10764
_journal_page_last               10773
_journal_paper_doi               10.1021/ic061049u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C20 H24 Cu N2 O5'
_chemical_formula_weight         435.95
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.800(2)
_cell_length_b                   19.804(4)
_cell_length_c                   7.660(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1941.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1714
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.159
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0122(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.0493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                1264
_reflns_number_total             1713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061049usup1.cif
_cod_data_source_block           Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1941.7(8)
_cod_original_sg_symbol_H-M      pbcn
_cod_database_code               4332893