Characterization of amine stabilized CdSe/ZnS core‒shell quantum dots by using triarylpyrylium dyes
Beltrán, Alicia; Burguete, M. Isabel; Luis, Santiago V.; Galindo, Francisco; RSC Adv. 6 (2016) 56064–; doi:10.1039/C6RA09614J

data_7225515
_publ_section_title
;
 Characterization of amine stabilized CdSe/ZnS core--shell quantum dots by
 using triarylpyrylium dyes
;
_journal_issue                   61
_journal_name_full               'RSC Adv.'
_journal_page_first              56064
_journal_paper_doi               10.1039/C6RA09614J
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C24 H16 O3, B F4'
_chemical_formula_sum            'C24 H17 B F4 O3'
_chemical_formula_weight         440.18
_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   difmap
_audit_creation_date             2014-10-21
_audit_creation_method
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Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
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_audit_update_record
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2016-02-18 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.004(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   16.6302(5)
_cell_length_c                   17.1016(6)
_cell_measurement_reflns_used    6560
_cell_measurement_temperature    148(80)
_cell_measurement_theta_max      64.6440
_cell_measurement_theta_min      3.7030
_cell_volume                     1999.40(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      148(80)
_diffrn_detector_area_resol_mean 10.4051
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_diffrn_measurement_details
;
  1 omega  -48.00   42.00   0.6000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057   37.0000  -90.0000 150

  2 omega  100.00  127.60   0.6000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       37.6057  178.0000  150.0000 46

  3 omega   57.00  123.00   0.6000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       37.6057  178.0000   90.0000 110

  4 omega  -41.00    0.40   0.6000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000   30.0000 -120.0000 69

  5 omega    9.00  128.40   0.6000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       92.3754  -77.0000   30.0000 199

  6 omega   41.00   98.00   0.6000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       92.3754  -45.0000  120.0000 95

  7 omega   95.00  170.60   0.6000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       92.3754  125.0000   60.0000 126

  8 omega  104.00  170.60   0.6000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       92.3754  125.0000    0.0000 111

  9 omega   63.00  140.40   0.6000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       92.3754   77.0000  -30.0000 129

 10 omega -116.00   -5.00   0.6000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057  -57.0000 -180.0000 185

 11 omega -116.00   -5.00   0.6000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057  -57.0000  -60.0000 185

 12 omega   54.00  174.00   0.6000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       92.3754   30.0000  150.0000 200

 13 omega   60.00  171.00   0.6000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       92.3754   61.0000   30.0000 185

 14 omega   60.00  171.00   0.6000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       92.3754   61.0000  -60.0000 185

 15 omega   61.00  170.80   0.6000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       92.3754   45.0000 -120.0000 183

 16 omega -115.00  -64.00   0.6000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057 -142.0000  -25.0000 85

 17 omega -116.00   -5.00   0.6000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057  -57.0000   60.0000 185

 18 omega   23.00   65.60   0.6000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       92.3754 -125.0000   30.0000 71
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0223948000
_diffrn_orient_matrix_UB_12      -0.0038821000
_diffrn_orient_matrix_UB_13      -0.0912167000
_diffrn_orient_matrix_UB_21      -0.0709364000
_diffrn_orient_matrix_UB_22      -0.0873767000
_diffrn_orient_matrix_UB_23      0.0014310000
_diffrn_orient_matrix_UB_31      -0.2060255000
_diffrn_orient_matrix_UB_32      0.0304734000
_diffrn_orient_matrix_UB_33      -0.0075401000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15751
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         64.783
_diffrn_reflns_theta_min         3.735
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4568
_exptl_crystal_size_mid          0.0682
_exptl_crystal_size_min          0.0627
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0782P)^2^+0.5492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2810
_reflns_number_total             3341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra09614j2.cif
_cod_data_source_block           str1578
_cod_original_cell_volume        1999.39(12)
_cod_database_code               7225515
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C24 H17 B F4 O3'
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.80
_olex2_refinement_description
;
;
_shelx_res_checksum              71971
_olex2_submission_special_instructions 'No special instructions were received'