Coordination behaviour and network formation with 4,4′,6,6′-tetracarboxy-2,2′-bipyridine and 4,4′-dicarboxy-2,2′-bipyridine ligands with rare and alkaline earth metals
Kelly, Niamh R.; Goetz, Sandrine; Batten, Stuart R.; Kruger, Paul E.; CrystEngComm 10 (2008) 68–; doi:10.1039/b711469a

data_7201603
_publ_section_title
;
 Coordination behaviour and network formation with
 4,4&#x2032;,6,6&#x2032;-tetracarboxy-2,2&#x2032;-bipyridine and
 4,4&#x2032;-dicarboxy-2,2&#x2032;-bipyridine ligands with rare and
 alkaline earth metals
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              68
_journal_paper_doi               10.1039/b711469a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C66 H50 Cu N8 O36 Yb2, 6(C H4 O)'
_chemical_formula_sum            'C72 H74 Cu N8 O42 Yb2'
_chemical_formula_weight         2133.01
_chemical_name_common            6
_chemical_name_systematic
;
?
;
_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                79.4260(10)
_cell_angle_beta                 87.329(2)
_cell_angle_gamma                74.2040(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4424(6)
_cell_length_b                   12.9331(7)
_cell_length_c                   15.4313(9)
_cell_measurement_temperature    153(2)
_cell_volume                     1971.27(19)
_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  'SHELXTL version 5.1 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL version 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'Omega scans'
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15903
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7718
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1067
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.548
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6935
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0529P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                5519
_reflns_number_total             6935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711469a.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201603