Temperature-Driven Assembly of Ln(III) (Ln = Nd, Eu, Yb) Coordination Polymers of a Flexible Azo Calix[4]arene Polycarboxylate Ligand
Liu, Lei-Lei; Ren, Zhi-Gang; Zhu, Lian-Wen; Wang, Hui-Fang; Yan, Wen-Yan; Lang, Jian-Ping; Crystal Growth & Design 11 (2011) 3479–; doi:10.1021/cg200308k

data_4500793
_publ_section_title
;
 Temperature-Driven Assembly of Ln(III) (Ln = Nd, Eu, Yb) Coordination
 Polymers of a Flexible Azo Calix[4]arene Polycarboxylate Ligand
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3479
_journal_paper_doi               10.1021/cg200308k
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety
'C56 H36.52 Eu N8 O13, C2 H3 N, 2(C1.50 H3.50 N0.50 O0.50), H0.5'
_chemical_formula_sum            'C61 H50 Eu N10 O16'
_chemical_formula_weight         1331.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2815(16)
_cell_length_b                   11.2815(16)
_cell_length_c                   49.769(10)
_cell_measurement_reflns_used    7704
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4160
_cell_measurement_theta_min      3.0334
_cell_volume                     6334.2(18)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            8244
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.9011
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.069
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2808
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1122P)^2^+23.1645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2124
_reflns_number_gt                2293
_reflns_number_total             2808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200308k_si_002.cif
_cod_data_source_block           5
_cod_database_code               4500793