Lanthanide metal‒organic frameworks containing a novel flexible ligand for luminescence sensing of small organic molecules and selective adsorption
Wang, Xiaoqing; Zhang, Liangliang; Yang, Jie; Liu, Fuling; Dai, Fangna; Wang, Rongming; Sun, Daofeng; Journal of Materials Chemistry A 3 (2015) 12777–; doi:10.1039/C5TA00061K

data_7236047
_publ_section_title
;
 Lanthanide metal--organic frameworks containing a novel flexible ligand
 for luminescence sensing of small organic molecules and selective
 adsorption
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12777
_journal_paper_doi               10.1039/C5TA00061K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C66 H54 Eu2 O15'
_chemical_formula_weight         1391.01
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.8077(5)
_cell_length_b                   35.0306(5)
_cell_length_c                   5.73210(15)
_cell_measurement_temperature    293(2)
_cell_volume                     6587.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            23642
_diffrn_reflns_theta_full        70.46
_diffrn_reflns_theta_max         70.46
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    13.997
_exptl_absorpt_correction_T_max  0.4006
_exptl_absorpt_correction_T_min  0.1571
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         6.533
_refine_diff_density_min         -4.997
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.1415
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1939P)^2^+96.0356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3691
_refine_ls_wR_factor_ref         0.3963
_reflns_number_gt                4492
_reflns_number_total             6295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta00061k2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7236047