Cocrystallized Dinuclear−Mononuclear CuII3NaIand Double-Decker−Triple-Decker CuII5KI3Complexes Derived fromN,N′-Ethylenebis(3-ethoxysalicylaldimine)
Hazra, Susanta; Koner, Rajesh; Nayak, Malabika; Sparkes, Hazel A.; Howard, Judith A. K.; Mohanta, Sasankasekhar; Crystal Growth & Design 9 (2009) 3603–; doi:10.1021/cg900341r

data_4509557
_publ_section_title
;
 Cocrystallized Dinuclear&#x2212;Mononuclear CuII3NaIand
 Double-Decker&#x2212;Triple-Decker CuII5KI3Complexes Derived
 fromN,N&#x2032;-Ethylenebis(3-ethoxysalicylaldimine)
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3603
_journal_paper_doi               10.1021/cg900341r
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C100 H110 Cu5 K3 N13 O29.20'
_chemical_formula_sum            'C100 H110 Cu5 K3 N13 O29.2'
_chemical_formula_weight         2396.21
_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                 94.654(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.756(2)
_cell_length_b                   25.229(2)
_cell_length_c                   18.377(2)
_cell_measurement_reflns_used    9630
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.975
_cell_measurement_theta_min      2.601
_cell_volume                     10053.5(16)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Proteum M'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bede microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74755
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (G. Sheldrick, 1998)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4946
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1409
_refine_ls_number_reflns         17701
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0574P)^2^+14.7567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                12744
_reflns_number_total             17701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900341rsup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C100 H110 Cu5 K3 N13 O29.20'
_cod_database_code               4509557