Controlled synthesis, structures and properties of one-, two-, and three-dimensional lanthanide coordination polymers based on (8-quinolyloxy)acetate
Fan, Jun; Wang, Zhi-Hong; Yang, Ming; Yin, Xia; Zhang, Wei-Guang; Huang, Zhuo-Fen; Zeng, Rong-Hua; CrystEngComm 12 (2010) 216–; doi:10.1039/b910219a

data_7211554
_publ_section_title
;
 Controlled synthesis, structures and properties of one-, two-, and
 three-dimensional lanthanide coordination polymers based on
 (8-quinolyloxy)acetate
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              216
_journal_paper_doi               10.1039/b910219a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C46 H34 Er2 N4 O17, 3(H2 O)'
_chemical_formula_sum            'C46 H40 Er2 N4 O20'
_chemical_formula_weight         1303.34
_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                 100.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.266(4)
_cell_length_b                   16.039(3)
_cell_length_c                   15.551(3)
_cell_measurement_reflns_used    11209
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      1.07
_cell_volume                     4726.3(17)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD area detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0935
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41762
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    3.612
_exptl_absorpt_correction_T_max  0.5912
_exptl_absorpt_correction_T_min  0.4125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-orange
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.724
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1786
_reflns_number_gt                5529
_reflns_number_total             8506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910219a.txt
_cod_data_source_block           er4
_cod_original_cell_volume        4726.3(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7211554