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_4504301
_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        Synthesis
_chemical_formula_moiety         'C15 H19 Cu N3 O3 S'
_chemical_formula_sum            'C15 H19 Cu N3 O3 S'
_chemical_formula_weight         384.93
_chemical_name_common            Cusalmetim
_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                 100.638(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9706(7)
_cell_length_b                   21.827(2)
_cell_length_c                   11.0363(12)
_cell_measurement_reflns_used    2786
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.03
_cell_measurement_theta_min      2.65
_cell_volume                     1650.3(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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15588
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.87
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_recrystallization_method methanol
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6972
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                5075
_reflns_number_total             6972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070250ssi20070625_105806.cif
_cod_data_source_block           trial
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4504301