Four super water-stable lanthanide-organic frameworks with active uncoordinated carboxylic and pyridyl groups for selective luminescence sensing of Fe(3.).
Liang, Yu-Tong; Yang, Guo-Ping; Liu, Bo; Yan, Yang-Tian; Xi, Zheng-Ping; Wang, Yao-Yu; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13325–13330; doi:10.1039/c5dt01421b

data_7035285
_publ_section_title
;
 Four super water-stable lanthanide-organic frameworks with active
 uncoordinated carboxylic and pyridyl groups for selective luminescence
 sensing of Fe(3.).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13325
_journal_page_last               13330
_journal_paper_doi               10.1039/c5dt01421b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C21 H14 N Nd O12'
_chemical_formula_weight         616.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-05 deposited with the CCDC.
2015-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.386(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.125(3)
_cell_length_b                   17.970(6)
_cell_length_c                   14.297(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2249.1(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13683
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_min         1.868
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.789
_refine_diff_density_min         -2.674
_refine_diff_density_rms         0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1378P)^2^+1.2100P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4845
_reflns_number_total             5375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01421b2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035284--7035287.cif.
;
_cod_database_code               7035285
_audit_block_doi                 10.5517/cc1450q1
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.599
_shelxl_version_number           2013-2
_shelx_res_checksum              5797