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_7205178
_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         'C46 H54 Cl2 Cu2 Hg2 N4 O18'
_chemical_formula_sum            'C46 H54 Cl2 Cu2 Hg2 N4 O18'
_chemical_formula_weight         1550.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   12.8064(5)
_cell_length_b                   19.7143(8)
_cell_length_c                   20.4235(9)
_cell_measurement_reflns_used    8102
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.492
_cell_measurement_theta_min      2.294
_cell_volume                     5156.3(4)
_computing_cell_refinement       'SAINT version 6.45A (Bruker, 2003)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1999)'
_computing_data_reduction        'SAINT version 6.45A (Bruker, 2003)'
_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 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 6K CCD Detector'
_diffrn_measurement_method       \w
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    6.931
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5269
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+7.3096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                4592
_reflns_number_total             5269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00158A.TXT
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7205178