Series of Highly Stable Isoreticular Lanthanide Metal‒Organic Frameworks with Expanding Pore Size and Tunable Luminescent Properties
Yao, Qingxia; Bermejo Gómez, Antonio; Su, Jie; Pascanu, Vlad; Yun, Yifeng; Zheng, Haoquan; Chen, Hong; Liu, Leifeng; Abdelhamid, Hani Nasser; Martín-Matute, Belén; Zou, Xiaodong; Chemistry of Materials 27 (2015) 5332–; doi:10.1021/acs.chemmater.5b01711

data_4003165
_publ_section_title
;
 Series of Highly Stable Isoreticular Lanthanide Metal--Organic Frameworks
 with Expanding Pore Size and Tunable Luminescent Properties
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5332
_journal_paper_doi               10.1021/acs.chemmater.5b01711
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C21 H12 La N O7'
_chemical_formula_weight         529.23
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   24.313(2)
_cell_length_b                   24.313(2)
_cell_length_c                   13.184(2)
_cell_measurement_reflns_used    1700
_cell_measurement_temperature    473(2)
_cell_measurement_theta_max      27.7253
_cell_measurement_theta_min      3.2301
_cell_volume                     6749.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      473(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.930
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1820
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6067
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89470
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2322
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0381P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                1640
_reflns_number_total             3140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b01711_si_002.cif
_cod_data_source_block           SUMOF-7I_473K_CCDC_1052123
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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_cell_volume        6749.2(15)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               4003165