Asymmetric sulfur atom coordination in a copper(II) dipicolylamine (DPA) complex with a thioglycoside ligand.
Sugai, Yuko; Fujii, Shoko; Fujimoto, Tomomi; Yano, Shigenobu; Mikata, Yuji; Dalton transactions (Cambridge, England : 2003)  (2007) 3705–3709; doi:10.1039/b706423c

data_7005885
_publ_section_title
;
 Asymmetric sulfur atom coordination in a copper(II) dipicolylamine
 (DPA) complex with a thioglycoside ligand.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3705
_journal_page_last               3709
_journal_paper_doi               10.1039/b706423c
_journal_year                    2007
_chemical_formula_moiety         'C28 H35 Cl2 Cu N3 O13 S '
_chemical_formula_sum            'C28 H35 Cl2 Cu N3 O13 S'
_chemical_formula_weight         788.11
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.9194(2)
_cell_length_b                   12.9185(5)
_cell_length_c                   29.3079(11)
_cell_measurement_reflns_used    8538
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.4
_cell_volume                     3377.0(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28635
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3811 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.003(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8685
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                6946
_reflns_number_total             8685
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b706423c.txt
_cod_data_source_block           '__CusL1Cl-1'
_cod_original_cell_volume        3377.01(20)
_cod_original_formula_sum        'C28 H35 Cl2 Cu N3 O13 S '
_cod_database_code               7005885