Two series of pH-dependent lanthanide complexes showing solvent-induced single crystal to single crystal transformation, sorption and luminescence properties
Zhang, Lina; Zhang, Chao; Zhang, Bin; Du, Chenxia; Hou, Hongwei; CrystEngComm 17 (2015) 2837–; doi:10.1039/C5CE00263J

data_7219688
_publ_section_title
;
 Two series of pH-dependent lanthanide complexes showing solvent-induced
 single crystal to single crystal transformation, sorption and
 luminescence properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2837
_journal_paper_doi               10.1039/C5CE00263J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C75 H60 Ce2 N2 O22, C3 H7 N O, C3 N O'
_chemical_formula_sum            'C81 H74 Ce2 N4 O24'
_chemical_formula_weight         1767.63
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-12
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9678(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2831(2)
_cell_length_b                   29.8625(4)
_cell_length_c                   18.2631(3)
_cell_measurement_reflns_used    13151
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      69.1750
_cell_measurement_theta_min      3.5340
_cell_volume                     7450.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -34.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.5098   37.0000  -60.0000 65

  2 omega  -45.00  -19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.5098  -57.0000    0.0000 26

  3 omega -113.00  -33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.5098  178.0000 -120.0000 80

  4 omega -105.00  -67.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.5098  -57.0000    0.0000 38

  5 omega -115.00  -83.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -30.0000  -30.0000 32

  6 omega  -64.00  -19.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -30.0000  -30.0000 45

  7 omega -119.00  -81.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000 -180.0000 38

  8 omega   54.00   86.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -30.0000  150.0000 32

  9 omega  103.00  178.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  111.0000 -180.0000 75

 10 omega   60.00  141.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  178.0000  -60.0000 81

 11 omega  132.00  178.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695   30.0000 -180.0000 46

 12 omega   58.00   88.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -94.0000    0.0000 30

 13 omega   76.00  103.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695   30.0000 -180.0000 27

 14 omega   39.00   90.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -30.0000   90.0000 51

 15 omega   62.00   88.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -30.0000   30.0000 26

 16 omega   34.00   96.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -45.0000  -90.0000 62

 17 omega   35.00  107.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -94.0000  -90.0000 72

 18 omega   46.00   79.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -45.0000   30.0000 33
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0455942000
_diffrn_orient_matrix_UB_12      0.0424744000
_diffrn_orient_matrix_UB_13      0.0440046000
_diffrn_orient_matrix_UB_21      0.0428931000
_diffrn_orient_matrix_UB_22      -0.0282299000
_diffrn_orient_matrix_UB_23      0.0726879000
_diffrn_orient_matrix_UB_31      0.0938156000
_diffrn_orient_matrix_UB_32      -0.0077311000
_diffrn_orient_matrix_UB_33      -0.0236461000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27596
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         3.23
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.024
_exptl_absorpt_correction_T_max  0.46000
_exptl_absorpt_correction_T_min  0.27800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         13135
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+9.8299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                11466
_reflns_number_total             13135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00263j2.cif
_cod_data_source_block           Ce-p21c
_cod_depositor_comments
'Adding full bibliography for 7219688--7219700.cif.'
_cod_original_cell_volume        7450.7(2)
_cod_database_code               7219688
_chemical_oxdiff_formula         C30H30O6N2Ce1
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99