Highly pH-dependent synthesis of two novel three-dimensional dysprosium complexes with interesting magnetic and luminescence properties
Zhang, Lina; Lu, Shuting; Zhang, Chao; Du, Chenxia; Hou, Hongwei; CrystEngComm 17 (2015) 846–; doi:10.1039/C4CE02023E

data_7218893
_publ_section_title
;
 Highly pH-dependent synthesis of two novel three-dimensional dysprosium
 complexes with interesting magnetic and luminescence properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              846
_journal_paper_doi               10.1039/C4CE02023E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C72 H55 Dy2 N O22, 2(C3 H7 N O), O'
_chemical_formula_sum            'C78 H71 Dy2 N3 O25'
_chemical_formula_weight         1775.36
_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             2014-10-25
_audit_creation_method
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  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0581(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.06551(16)
_cell_length_b                   29.3960(3)
_cell_length_c                   18.4286(3)
_cell_measurement_reflns_used    13656
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.2059
_cell_measurement_theta_min      2.9029
_cell_volume                     7284.46(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
;
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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega  -20.00   17.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000 -120.0000 74

  2 omega  -46.00   -6.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -57.0000  -30.0000 80

  3 omega  -33.00   29.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -57.0000 -180.0000 124

  4 omega  -49.00   40.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -57.0000   60.0000 178
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0415991000
_diffrn_orient_matrix_UB_12      -0.0116826000
_diffrn_orient_matrix_UB_13      -0.0052503000
_diffrn_orient_matrix_UB_21      0.0291903000
_diffrn_orient_matrix_UB_22      0.0199630000
_diffrn_orient_matrix_UB_23      0.0102070000
_diffrn_orient_matrix_UB_31      0.0140711000
_diffrn_orient_matrix_UB_32      -0.0068617000
_diffrn_orient_matrix_UB_33      0.0386066000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31911
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93632
_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    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         15311
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+11.8703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                12933
_reflns_number_total             15311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02023e2.cif
_cod_data_source_block           Dy-p21c
_cod_depositor_comments
'Adding full bibliography for 7218893--7218894.cif.'
_cod_original_cell_volume        7284.48(15)
_cod_database_code               7218893
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_submission_special_instructions 'No special instructions were received'