Rationalizing the Effects of Amino Acid Side Chain, Pyridine, and Imidazole on the Assembly and Reversible Disassembly of a Octanuclear Cu(II) Complex
Alam, Md. Akhtarul; Koner, Rik Rani; Das, Amrita; Nethaji, Munirathinum; Ray, Manabendra; Crystal Growth & Design 7 (2007) 1818–; doi:10.1021/cg070250s

data_4504300
_publ_section_title
;
 Rationalizing the Effects of Amino Acid Side Chain, Pyridine, and
 Imidazole on the Assembly and Reversible Disassembly of a Octanuclear
 Cu(II) Complex
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1818
_journal_paper_doi               10.1021/cg070250s
_journal_volume                  7
_journal_year                    2007
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'C24 H28 Cu2 N2 O6 S2, C24 H27 Cu2 N2 O6 S2'
_chemical_formula_sum            'C48 H55 Cu4 N4 O12 S4'
_chemical_formula_weight         1262.44
_chemical_name_common            Cu2(L-Salmet)2
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 106.032(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.337(8)
_cell_length_b                   8.622(5)
_cell_length_c                   23.425(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    298(2)
_cell_volume                     2589(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20081
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         0.90
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.847
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1294
_exptl_crystal_recrystallization_method DMF-diethylether
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10275
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          10.619
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                9554
_reflns_number_total             10275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070250ssi20070625_105742.cif
_cod_data_source_block           cusaldimer
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4504300