Lanthanide‒organic frameworks constructed from naphthalenedisulfonates: structure, luminescence and luminescence sensing properties
Li, Rui; Qu, Xiang-Long; Zhang, Yi-Hua; Han, Hong-Liang; Li, Xia; CrystEngComm 18 (2016) 5890–; doi:10.1039/C6CE01028H

data_7225864
_publ_section_title
;
 Lanthanide--organic frameworks constructed from naphthalenedisulfonates:
 structure, luminescence and luminescence sensing properties
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5890
_journal_paper_doi               10.1039/C6CE01028H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C35 H24 La N4 O9 S2'
_chemical_formula_weight         847.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-21 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.240(2)
_cell_angle_beta                 91.419(2)
_cell_angle_gamma                113.675(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2382(12)
_cell_length_b                   11.7405(11)
_cell_length_c                   14.0474(13)
_cell_measurement_reflns_used    1542
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.01
_cell_volume                     1587.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'phi and omega 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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8255
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.8865
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0296P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                4808
_reflns_number_total             5682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01028h2.cif
_cod_data_source_block           4
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225860--7225866.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7225864