Unusual photoluminescence properties of the 3D mixed-lanthanide-organic frameworks induced by dimeric structures: a theoretical and experimental approach.
Rodrigues, Carime V.; Luz, Leonis L.; Dutra, José Diogo L; Junior, Severino A.; Malta, Oscar L.; Gatto, Claudia C.; Streit, Huayna C.; Freire, Ricardo O.; Wickleder, Claudia; Rodrigues, Marcelo Oliveira; Physical chemistry chemical physics : PCCP 16 (2014) 14858–14866; doi:10.1039/c4cp00405a

data_7216143
_publ_section_title
;
 Unusual photoluminescence properties of the 3D mixed-lanthanide-organic
 frameworks induced by dimeric structures: a theoretical and experimental
 approach.
;
_journal_issue                   28
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              14858
_journal_page_last               14866
_journal_paper_doi               10.1039/c4cp00405a
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C15 H18 La2 N6 O18'
_chemical_formula_sum            'C15 H18 La2 N6 O18'
_chemical_formula_weight         848.17
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-08-14T09:29:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.3930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8154(2)
_cell_length_b                   8.89220(10)
_cell_length_c                   18.4302(2)
_cell_measurement_reflns_used    7037
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.795
_cell_measurement_theta_min      2.234
_cell_volume                     2564.15(5)
_computing_cell_refinement       'APEX2 v2011.2-3 (Bruker AXS, 2009)'
_computing_data_collection       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT/SADABS (Bruker AXS, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19493
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.383
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.138
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.68
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7448
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                7174
_reflns_number_total             7448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp00405a2.cif
_cod_data_source_block           ccg_mr_c1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216143.cif.
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7216143