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_7225516
_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         'C23 H16 Br O, B F4'
_chemical_formula_sum            'C23 H16 B Br F4 O'
_chemical_formula_weight         475.08
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2014-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2016-02-18 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.234(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5265(4)
_cell_length_b                   9.8137(3)
_cell_length_c                   15.2162(4)
_cell_measurement_reflns_used    6897
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.7740
_cell_measurement_theta_min      4.1640
_cell_volume                     2011.45(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.4051
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9852
_diffrn_measurement_details
;
  1 omega  -61.00   30.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057   57.0000 -180.0000 91

  2 omega  -48.00   -2.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057   37.0000  150.0000 46

  3 omega  -37.00   38.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057   37.0000   60.0000 75

  4 omega   39.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       37.6057 -107.0000 -101.0000 27

  5 omega -119.00  -81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000 -111.0000 -180.0000 38

  6 omega   54.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308  -94.0000  -30.0000 53

  7 omega  148.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308  111.0000  -60.0000 30

  8 omega   30.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308  -30.0000 -150.0000 47

  9 omega  153.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308  107.0000   -3.0000 25

 10 omega  121.00  148.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308  107.0000   -3.0000 27

 11 omega   51.00   99.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308  -45.0000  150.0000 48

 12 omega   36.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308  -30.0000 -120.0000 27

 13 omega   39.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308  -45.0000   90.0000 53

 14 omega   23.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308  -15.0000  -90.0000 154

 15 omega -116.00   -5.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057  -57.0000  -60.0000 111

 16 omega -116.00   -5.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057  -57.0000   60.0000 111

 17 omega -116.00   -5.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057  -57.0000 -180.0000 111

 18 omega   55.00  129.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       37.6057 -178.0000   30.0000 74

 19 omega -153.00  -86.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -77.0000 -120.0000 67

 20 omega   70.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308   30.0000   90.0000 108

 21 omega   30.00   99.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308  -45.0000   30.0000 69

 22 omega   72.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308   77.0000   90.0000 106

 23 omega   70.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308   30.0000    0.0000 108

 24 omega   27.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308 -111.0000   90.0000 88

 25 omega   72.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308   77.0000  -90.0000 106

 26 omega   72.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3308   77.0000  150.0000 106
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0715132000
_diffrn_orient_matrix_UB_12      0.0695102000
_diffrn_orient_matrix_UB_13      -0.0592709000
_diffrn_orient_matrix_UB_21      0.0799546000
_diffrn_orient_matrix_UB_22      0.0075545000
_diffrn_orient_matrix_UB_23      0.0787188000
_diffrn_orient_matrix_UB_31      0.0396482000
_diffrn_orient_matrix_UB_32      -0.1405505000
_diffrn_orient_matrix_UB_33      -0.0250619000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18214
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.748
_diffrn_reflns_theta_min         4.188
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.225
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.439
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.439
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0740
_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^)+(0.1377P)^2^+2.5801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2916
_refine_ls_wR_factor_ref         0.3051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2849
_reflns_number_total             3939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra09614j2.cif
_cod_data_source_block           str1520
_cod_original_cell_volume        2011.44(11)
_cod_database_code               7225516
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C23 H16 B F4 O Br'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H22(0.057) H23(0.064) H9(0.057) H13(0.056) H6(0.05) H15(0.066)
 H2(0.065) H14(0.062) H21(0.054) H11(0.062) H10(0.062) H16(0.064) H12(0.062)
 H18(0.062) H3(0.062) H17(0.07)
 Fixed X: H22(0.2033) H23(0.2925) H9(-0.129) H13(-0.1623) H6(-0.0142) H15(-
 0.0597) H2(0.1508) H14(-0.0473) H21(0.1224) H11(-0.318) H10(-0.2434)
 H16(0.0009) H12(-0.2792) H18(0.0818) H3(0.0607) H17(0.0733)
 Fixed Y: H22(-0.0158) H23(-0.157) H9(0.4071) H13(0.5147) H6(0.2664)
 H15(0.4353) H2(0.0014) H14(0.4369) H21(0.1072) H11(0.7053) H10(0.5719)
 H16(0.2542) H12(0.6753) H18(0.0677) H3(0.141) H17(0.0732)
 Fixed Z: H22(0.598) H23(0.5128) H9(0.4) H13(0.6514) H6(0.4507) H15(0.945)
 H2(0.2931) H14(0.7942) H21(0.6737) H11(0.451) H10(0.3511) H16(1.0299)
 H12(0.6003) H18(0.8136) H3(0.3784) H17(0.9648)
;
_shelx_res_checksum              40036
_olex2_submission_special_instructions 'No special instructions were received'