Photoluminescent 3D lanthanide MOFs with a rare (10,3)-d net based on a new tripodal organic linker
Yang, Qing-Yuan; Pan, Mei; Wei, Shi-Chao; Hsu, Chien-Wei; Lehn, Jean-Marie; Su, Cheng-Yong; CrystEngComm 16 (2014) 6469–; doi:10.1039/c4ce00586d

data_7215886
_publ_section_title
;
 Photoluminescent 3D lanthanide MOFs with a rare (10,3)-d net based on a
 new tripodal organic linker
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6469
_journal_paper_doi               10.1039/c4ce00586d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C30 H35 Ce N6 O13'
_chemical_formula_weight         827.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1122(2)
_cell_length_b                   16.7251(2)
_cell_length_c                   13.2575(2)
_cell_measurement_reflns_used    4079
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.478
_cell_measurement_theta_min      3.942
_cell_volume                     3350.87(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Germini
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.872
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8885
_diffrn_reflns_point_group_measured_fraction_full 0.743
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         62.478
_diffrn_reflns_theta_min         3.942
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    11.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       Block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.103
_exptl_transmission_factor_min   0.023
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         4497
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.628
_reflns_Friedel_fraction_full    0.602
_reflns_Friedel_fraction_max     0.682
_reflns_number_gt                4079
_reflns_number_total             4497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00586d2.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' 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 (9
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
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 (36
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215885--7215886.cif.
;
_cod_database_code               7215886
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.214
_shelxl_version_number           2013-4
_shelx_res_checksum              85754
_shelx_hkl_checksum              40920