Eu@PMMA and Sm@PMMA nanofibers prepared by electrospinning: structural, morphology, photoluminescence and magnetic properties
Coban, Mustafa Burak; Yahsi, Yasemin; Gungor, Elif; Kuru Alpaslan, Fatma; Kara Subasat, Hulya; CrystEngComm  (2020) –; doi:10.1039/D0CE00507J

data_7241069
_publ_section_title
;
 Eu@PMMA and Sm@PMMA nanofibers prepared by electrospinning: structural,
 morphology, photoluminescence and magnetic properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00507J
_journal_year                    2020
_chemical_formula_moiety         'C16 H18 Eu O20 S2, 8(H2 O), 4(C10 H8 N2)'
_chemical_formula_sum            'C56 H66 Eu N8 O28 S2'
_chemical_formula_weight         1515.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.119(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.4741(12)
_cell_length_b                   10.7522(12)
_cell_length_c                   19.8687(14)
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9570
_cell_measurement_theta_min      3.7590
_cell_volume                     3705.8(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
  1 omega  -20.00   82.00   1.0000   30.6250
omega____ theta____ kappa____ phi______ frames
    -       17.2817   19.0000 -150.0000 102

  2 omega  -88.00   -5.00   1.0000   30.6250
omega____ theta____ kappa____ phi______ frames
    -      -19.3130  -57.0000  -30.0000 83

  3 omega  -15.00   23.00   1.0000   30.6250
omega____ theta____ kappa____ phi______ frames
    -      -19.3130  -99.0000  150.0000 38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0072452000
_diffrn_orient_matrix_UB_12      -0.0091626000
_diffrn_orient_matrix_UB_13      0.0324249000
_diffrn_orient_matrix_UB_21      -0.0113125000
_diffrn_orient_matrix_UB_22      0.0632930000
_diffrn_orient_matrix_UB_23      -0.0004970000
_diffrn_orient_matrix_UB_31      -0.0385971000
_diffrn_orient_matrix_UB_32      -0.0165821000
_diffrn_orient_matrix_UB_33      -0.0197731000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14673
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.473
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.3951
_exptl_crystal_size_mid          0.2151
_exptl_crystal_size_min          0.0846
_refine_diff_density_max         0.814
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4680
_reflns_number_total             7490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00507j2.cif
_cod_data_source_block           1
_cod_database_code               7241069
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C56 H60 Eu N8 O20 S2'
_reflns_odcompleteness_completeness 99.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O13 \\sim O11 \\sim O12 \\sim O14: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
3.a Free rotating group:
 O13(H13A,H13B), O14(H14A,H14B), O11(H11A,H11B), O12(H12A,H12B)
3.b Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'