The dipeptide-based chiral binuclear complex capturing 4,4′-bipyridine to form a 3D supramolecular framework with a 1D channel
Lou, Benyong; Wei, Yongqin; Lin, Qi; CrystEngComm 14 (2012) 2040–; doi:10.1039/c2ce06486c

data_7207473
_publ_section_title
;
 The dipeptide-based chiral binuclear complex capturing
 4,4&#x2032;-bipyridine to form a 3D supramolecular framework with a 1D
 channel
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2040
_journal_paper_doi               10.1039/c2ce06486c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C20 H28 Cu2 N6 O8, 8(H2 O)'
_chemical_formula_sum            'C20 H44 Cu2 N6 O16'
_chemical_formula_weight         751.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.967(7)
_cell_angle_beta                 77.087(8)
_cell_angle_gamma                76.293(8)
_cell_formula_units_Z            1
_cell_length_a                   7.261
_cell_length_b                   10.749
_cell_length_c                   11.075
_cell_measurement_reflns_used    2136
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5050
_cell_measurement_theta_min      2.3594
_cell_volume                     774.63(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8399
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0572P)^2^+0.5049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                3256
_reflns_number_total             3529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06486c.txt
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        774.6
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207473