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_7219690
_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         'C3 N O, C73.5 H56 N1.5 Nd2 O22, C3 H7 N O'
_chemical_formula_sum            'C79.5 H71.5 N3.5 Nd2 O24'
_chemical_formula_weight         1748.31
_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             2014-12-18
_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                 107.0015(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.21191(16)
_cell_length_b                   29.7396(3)
_cell_length_c                   18.3087(3)
_cell_measurement_reflns_used    10050
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      71.9383
_cell_measurement_theta_min      2.9264
_cell_volume                     7400.11(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   -4.00   22.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -90.0000 26

  2 omega  -62.00  -32.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -30.0000 30

  3 omega   18.00   57.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 39

  4 omega   -5.00   26.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000 -180.0000 31

  5 omega  -49.00   30.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000  -30.0000 79

  6 omega -114.00  -58.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -25.0000    0.0000 56

  7 omega   -8.00   24.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   57.0000 -180.0000 32

  8 omega  -42.00   30.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000  120.0000 72

  9 omega  -63.00  -12.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   57.0000 -180.0000 51

 10 omega   85.00  158.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066   77.0000 -150.0000 73

 11 omega   42.00   79.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -37.0000  -90.0000 37

 12 omega   39.00   93.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -25.0000 -150.0000 54

 13 omega   43.00   94.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -50.0000   90.0000 51

 14 omega   66.00   91.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -25.0000  150.0000 25

 15 omega   40.00   96.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066 -111.0000  120.0000 56

 16 omega   44.00   77.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -37.0000  120.0000 33

 17 omega   39.00   64.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -37.0000 -150.0000 25

 18 omega   47.00  168.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -12.0000    0.0000 121

 19 omega   -4.00   42.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000    0.0000 46
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0114856000
_diffrn_orient_matrix_UB_12      0.0267319000
_diffrn_orient_matrix_UB_13      -0.0689880000
_diffrn_orient_matrix_UB_21      -0.0736906000
_diffrn_orient_matrix_UB_22      -0.0317775000
_diffrn_orient_matrix_UB_23      -0.0545113000
_diffrn_orient_matrix_UB_31      -0.0853607000
_diffrn_orient_matrix_UB_32      0.0309561000
_diffrn_orient_matrix_UB_33      0.0036183000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26071
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         3.25
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    11.280
_exptl_absorpt_correction_T_max  0.31010
_exptl_absorpt_correction_T_min  0.18106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3506
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         13073
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+8.0747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                10546
_reflns_number_total             13073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00263j2.cif
_cod_data_source_block           Nd-p21c
_cod_depositor_comments
'Adding full bibliography for 7219688--7219700.cif.'
_cod_original_cell_volume        7400.10(16)
_cod_original_formula_sum        'C79.50 H71.5 N3.50 Nd2 O24'
_cod_database_code               7219690
_chemical_oxdiff_formula         C30H30O6N2Nd2
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97