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_7205179
_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         'C20 H24 Ag Cu N2 O5, C20 H22 Cu N2 O4, Cl O4'
_chemical_formula_sum            'C40 H46 Ag Cl Cu2 N4 O13'
_chemical_formula_weight         1061.21
_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                 104.0450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3298(6)
_cell_length_b                   13.3337(6)
_cell_length_c                   22.3930(10)
_cell_measurement_reflns_used    9520
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.949
_cell_measurement_theta_min      2.166
_cell_volume                     4150.7(3)
_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_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31297
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8483
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0314P)^2^+1.1805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                6278
_reflns_number_total             8483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00158A.TXT
_cod_data_source_block           4
_cod_depositor_comments
;

2018-03-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety
'C40 H48 Ag2 Cu2 N4 O10, 2(C20 H22 Cu N2 O4), 2(Cl O4)'
_cod_original_formula_sum        'C80 H92 Ag2 Cl2 Cu4 N8 O26'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     2122.42
_cod_database_code               7205179