Structures, Luminescence, and Magnetic Properties of Several Three-Dimensional Lanthanide‒Organic Frameworks Comprising 4-Carboxyphenoxy Acetic Acid
Shi, Peng-fei; Chen, Zhi; Xiong, Gang; Shen, Bo; Sun, Jing-Zhe; Cheng, Peng; Zhao, Bin; Crystal Growth & Design 12 (2012) 5203–; doi:10.1021/cg300277m

data_4506604
_publ_section_title
;
 Structures, Luminescence, and Magnetic Properties of Several
 Three-Dimensional Lanthanide--Organic Frameworks Comprising
 4-Carboxyphenoxy Acetic Acid
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5203
_journal_paper_doi               10.1021/cg300277m
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C10 H8 Ho O8'
_chemical_formula_weight         421.09
_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                 97.081(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3194(6)
_cell_length_b                   7.0328(6)
_cell_length_c                   23.502(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.60061
_cell_volume                     1200.56(18)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 24-10-2009 CrysAlis171 .NET)
(compiled Otc 24 2009,21:23:06)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 24-10-2009 CrysAlis171 .NET)
(compiled Otc 24 2009,21:23:06)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 24-10-2009 CrysAlis171 .NET)
(compiled Otc 24 2009,21:23:06)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w 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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4344
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    6.623
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.418
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2097
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0000P)^2^+55.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                1969
_reflns_number_total             2097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300277m_si_002.cif
_cod_data_source_block           5a
_cod_original_cell_volume        1200.59(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4506604