Copper(ii) and zinc(ii) complexes with C-glycoside-pendant dipicolylamine (DPA)-amino acid conjugates
Mikata, Yuji; Fujii, Shoko; Naemura, Masami; Takahashi, Kyoko; Noguchi, Yuka; Dalton Transactions  (2009) 10305–10310; doi:10.1039/b915481g

data_7002827
_publ_section_title
;
 Copper(ii) and zinc(ii) complexes with C-glycoside-pendant
 dipicolylamine (DPA)-amino acid conjugates
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10305
_journal_page_last               10310
_journal_paper_doi               10.1039/b915481g
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C30 H38 Cl Cu N4 O10, Cl O4 '
_chemical_formula_sum            'C30 H38 Cl2 Cu N4 O14'
_chemical_formula_weight         813.10
_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'
_audit_creation_date             2009-06-30
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.7674(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.5226(15)
_cell_length_b                   8.1768(7)
_cell_length_c                   19.487(3)
_cell_measurement_reflns_used    4832
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.8
_cell_volume                     1790.6(4)
_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_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.063
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15138
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             842.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.97
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3882 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.032(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8792
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0926P)^2^+1.8294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                7540
_reflns_number_total             8792
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b915481g.txt
_cod_data_source_block           Py2NCH2CONHenAcGlc-CuCl-
_cod_original_cell_volume        1790.7(4)
_cod_original_formula_sum        'C30 H38 Cl2 Cu N4 O14 '
_cod_database_code               7002827