Syntheses and crystal structures of dinuclear, trinuclear [2 ×1 + 1 ×1] and tetranuclear [2 ×1 + 1 ×2] copper(ii)‒d10 complexes (d10⇒ ZnII, CdII, HgII and AgI) derived from N,N′-ethylenebis(3-ethoxysalicylaldimine)
Nayak, Malabika; Sarkar, Sohini; Hazra, Susanta; Sparkes, Hazel A.; Howard, Judith A. K.; Mohanta, Sasankasekhar; CrystEngComm 13 (2011) 124–; doi:10.1039/c0ce00158a

data_7205177
_publ_section_title
;
 Syntheses and crystal structures of dinuclear, trinuclear [2 \\times 1
 + 1 \\times 1] and tetranuclear [2 \\times 1 + 1 \\times 2]
 copper(ii)--d10 complexes (d10&#x21D2; ZnII, CdII, HgII and AgI)
 derived from N,N&#x2032;-ethylenebis(3-ethoxysalicylaldimine)
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              124
_journal_paper_doi               10.1039/c0ce00158a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'C22 H29 Cd Cu N3 O6, 2(C20 H22 Cu N2 O4), 2(Cl O4)'
_chemical_formula_sum            'C62 H73 Cd Cl2 Cu3 N7 O22'
_chemical_formula_weight         1642.19
_chemical_name_systematic
;
?
;
_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                 124.977(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.3303(8)
_cell_length_b                   14.4792(2)
_cell_length_c                   20.0508(6)
_cell_measurement_reflns_used    5518
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.7403
_cell_measurement_theta_min      2.6072
_cell_volume                     6501.4(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_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_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14700
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3356
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         5738
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                4807
_reflns_number_total             5738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00158A.TXT
_cod_data_source_block           2
_cod_original_cell_volume        6501.4(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205177