Tuning the structure, dimensionality and luminescent properties of lanthanide metal-organic frameworks under ancillary ligand influence.
D'Vries, Richard F; Gomez, German E.; Hodak, José H; Soler-Illia, Galo J A A; Ellena, Javier; Dalton transactions (Cambridge, England : 2003) 45 (2015) 646–656; doi:10.1039/c5dt04033g

data_7037368
_publ_section_title
;
 Tuning the structure, dimensionality and luminescent properties of
 lanthanide metal-organic frameworks under ancillary ligand influence.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              646
_journal_page_last               656
_journal_paper_doi               10.1039/c5dt04033g
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C52 H46 La2 N4 O16 S4, 3(O)'
_chemical_formula_sum            'C52 H46 La2 N4 O19 S4'
_chemical_formula_weight         1436.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-11-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-19 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.001(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7422(4)
_cell_length_b                   17.1435(7)
_cell_length_c                   14.8397(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2729.12(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1469
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_number            5568
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.349
_diffrn_reflns_theta_min         2.995
_exptl_absorpt_coefficient_mu    1.777
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Hydrothermal
_refine_diff_density_max         2.281
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3032
_reflns_number_total             5568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04033g2.cif
_cod_data_source_block           Compound9
_cod_depositor_comments
'Adding full bibliography for 7037363--7037371.cif.'
_cod_database_code               7037368
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O1AA(0.5)
3.a Rotating group:
 O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C10(H10), C18(H18), C20(H20), C22(H22), C23(H23),
 C25(H25)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_shelx_res_checksum              574
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'