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_4332894
_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            'C60 H72 Cl2 Cu4 N6 O23'
_chemical_formula_weight         1570.30
_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                 107.1423(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1371(7)
_cell_length_b                   26.0705(8)
_cell_length_c                   23.6500(7)
_cell_measurement_reflns_used    7313
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      0.96
_cell_volume                     13042.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            117134
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.5399
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6464
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1742
_refine_ls_number_reflns         29962
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                14258
_reflns_number_total             29962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061049usup1.cif
_cod_data_source_block           Cu4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332894