Yttrium and lanthanide complexes of β-dialdehydes: synthesis, characterization and luminescence of coordination compounds with the conjugate base of nitromalonaldehyde.
Bortoluzzi, Marco; Bianchin, Elena; Roppa, Stefania; Bertolasi, Valerio; Enrichi, Francesco; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10120–10131; doi:10.1039/c4dt00643g

data_7030872
_publ_section_title
;
 Yttrium and lanthanide complexes of \b-dialdehydes: synthesis,
 characterization and luminescence of coordination compounds with the
 conjugate base of nitromalonaldehyde.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10120
_journal_page_last               10131
_journal_paper_doi               10.1039/c4dt00643g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C12 H8 N4 O16 Y, C24 H20 As'
_chemical_formula_sum            'C36 H28 As N4 O16 Y'
_chemical_formula_weight         936.45
_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
_cell_angle_alpha                71.1379(6)
_cell_angle_beta                 78.6566(6)
_cell_angle_gamma                85.7839(6)
_cell_formula_units_Z            2
_cell_length_a                   10.7426(2)
_cell_length_b                   13.4270(2)
_cell_length_c                   14.1483(3)
_cell_measurement_reflns_used    22838
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      4.31
_cell_volume                     1893.34(6)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP III (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST(Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w 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  0.0346
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22838
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         4.31
_exptl_absorpt_coefficient_mu    2.488
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SORTAV(R.H. Blessing, Acta Cryst., 1995, A51, 33)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.5899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                8199
_reflns_number_total             10914
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c4dt00643g2.cif
_cod_data_source_block           1Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 7030872.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030872