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_7219696
_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         'C72 H55 Er2 N O22, 2(C3 H7 N O), O'
_chemical_formula_sum            'C78 H71 Er2 N3 O25'
_chemical_formula_weight         1784.88
_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
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_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-16
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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                 107.095(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0233(4)
_cell_length_b                   29.3110(8)
_cell_length_c                   18.4183(9)
_cell_measurement_reflns_used    11637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.3795
_cell_measurement_theta_min      2.9257
_cell_volume                     7236.1(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
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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      293(2)
_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 -109.00  -36.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4048 -178.0000 -150.0000 73

  2 omega   -7.00   31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4048   57.0000 -180.0000 38

  3 omega -104.00   -3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4048  -77.0000  150.0000 101

  4 omega  -48.00   30.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   30.0000  -60.0000 78

  5 omega   -7.00   19.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   45.0000    0.0000 26

  6 omega  118.00  171.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609   30.0000  120.0000 53

  7 omega   69.00  139.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  178.0000   90.0000 70

  8 omega   30.00   64.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -30.0000    0.0000 34

  9 omega   39.00   99.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -94.0000  120.0000 60

 10 omega   80.00  168.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609   61.0000 -120.0000 88

 11 omega   94.00  156.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609   45.0000   30.0000 62

 12 omega   40.00   86.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -30.0000  120.0000 46

 13 omega   54.00  102.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -94.0000   30.0000 48

 14 omega   47.00   95.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -77.0000 -180.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0000655000
_diffrn_orient_matrix_UB_12      0.0432365000
_diffrn_orient_matrix_UB_13      0.0475314000
_diffrn_orient_matrix_UB_21      0.1149635000
_diffrn_orient_matrix_UB_22      0.0005005000
_diffrn_orient_matrix_UB_23      0.0246328000
_diffrn_orient_matrix_UB_31      -0.0018623000
_diffrn_orient_matrix_UB_32      0.0299204000
_diffrn_orient_matrix_UB_33      -0.0691611000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.896
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_exptl_absorpt_correction_type   multi-scan
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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,
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;
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         12649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+8.1283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                10754
_reflns_number_total             12649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00263j2.cif
_cod_data_source_block           Er-p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'NOREF' changed to 'noref'
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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 7219688--7219700.cif.
;
_cod_original_cell_volume        7236.1(4)
_cod_database_code               7219696
_chemical_oxdiff_formula         C30H30O6N2Er2
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60