Structural diversity of lanthanide coordination polymers with 2,2′-biquinoline-4,4′-dicarboxylate
Zhou, Jie; Yan, Shaohua; Yuan, Daqiang; Zheng, Xiangjun; Li, Licun; Jin, Linpei; CrystEngComm 11 (2009) 2640–; doi:10.1039/b911100j

data_7201422
_publ_section_title
;
 Structural diversity of lanthanide coordination polymers with
 2,2&#x2032;-biquinoline-4,4&#x2032;-dicarboxylate
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2640
_journal_paper_doi               10.1039/b911100j
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C80 H52 Gd4 N8 O24, 4(H2 O)'
_chemical_formula_sum            'C80 H60 Gd4 N8 O28'
_chemical_formula_weight         2210.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 124.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.235(4)
_cell_length_b                   17.420(3)
_cell_length_c                   28.420(9)
_cell_measurement_temperature    173(2)
_cell_volume                     7483(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            57517
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    3.594
_exptl_absorpt_correction_T_max  0.8133
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.413
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         17786
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0740
_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^)+(0.0127P)^2^+76.8260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                14753
_reflns_number_total             17786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911100j.txt
_cod_data_source_block           Gd
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7201422