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_7219700
_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_absolute_configuration ad
_chemical_formula_moiety         'C75 H60 N2 O22 Yb2, 2(C3 H7 N O), C3 N O, O'
_chemical_formula_sum            'C84 H83 N5 O26 Yb2'
_chemical_formula_weight         1924.62
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-12
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  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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.08923(19)
_cell_length_b                   14.38724(17)
_cell_length_c                   30.5462(4)
_cell_measurement_reflns_used    16160
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.1801
_cell_measurement_theta_min      2.9193
_cell_volume                     8389.25(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -11.00   14.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323 -116.0000  157.0000 50

  2 omega  -10.00   32.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885 -116.0000  157.0000 84

  3 omega   35.00   60.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885 -165.0000   10.0000 50

  4 omega   -6.00   22.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000  -30.0000 56

  5 omega  -24.00   25.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000  120.0000 98

  6 omega  -25.00    6.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000    0.0000 62

  7 omega   -8.00   23.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000   30.0000 62

  8 omega   35.00   96.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885  178.0000  150.0000 122
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0000027000
_diffrn_orient_matrix_UB_12      -0.0200049000
_diffrn_orient_matrix_UB_13      0.0212240000
_diffrn_orient_matrix_UB_21      0.0143446000
_diffrn_orient_matrix_UB_22      0.0415606000
_diffrn_orient_matrix_UB_23      0.0086929000
_diffrn_orient_matrix_UB_31      -0.0342794000
_diffrn_orient_matrix_UB_32      0.0173892000
_diffrn_orient_matrix_UB_33      0.0036391000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44562
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.72600
_exptl_absorpt_correction_T_min  0.65820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3844
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         16297
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+10.1157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                14726
_reflns_number_total             16297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00263j2.cif
_cod_data_source_block           Yb-pna21
_cod_depositor_comments
'Adding full bibliography for 7219688--7219700.cif.'
_cod_original_cell_volume        8389.26(17)
_cod_database_code               7219700
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32