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_4332895
_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 Co Cu3 N6 O23'
_chemical_formula_weight         1565.69
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4775(14)
_cell_length_b                   22.468(5)
_cell_length_c                   18.776(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6497.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0067
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11754
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.386
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3224
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5695
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0854
_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^)+(0.0263P)^2^+136.9441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                3023
_reflns_number_total             5695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061049usup1.cif
_cod_data_source_block           Cu3Co
_cod_depositor_comments
;
The values 'C2/c' and 'Monoclinic' of the tags
'_symmetry_cell_setting' and '_cod_original_sg_symbol_H-M'
were swapped.

Robertas Stankevi\<c,
2015-03-27
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4332895