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_7037366
_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         'C10 H9 O9 Pr S2'
_chemical_formula_sum            'C10 H9 O9 Pr S2'
_chemical_formula_weight         478.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-12 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.362(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5597(6)
_cell_length_b                   22.6337(7)
_cell_length_c                   8.5253(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2981.58(18)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_R_equivalents  0.1071
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24493
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.343
_diffrn_reflns_theta_min         3.005
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  0.8336
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]'
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0688P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1988
_reflns_number_total             3041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04033g2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7037363--7037371.cif.'
_cod_database_code               7037366
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.762
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8A) = Uanis(O8B) = Uanis(O8C)
3. Others
 Fixed Sof: O8A(0.25) H8AA(0.25) H8AB(0.25) O8B(0.45) H8BA(0.45) H8BB(0.45)
 O8C(0.3) H8CA(0.3) H8CB(0.3)
4.a Riding coordinates:
 O8A(H8AA,H8AB), O8B(H8BA,H8BB), O8C(H8CA,H8CB)
4.b Rotating group:
 O9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10)
;
_shelx_res_checksum              45852
_shelx_fab_checksum              49298
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'