One-step synthesis of size tuned zinc selenide quantum dots via a temperature controlled molecular precursor approach
Jun, Young-wook; Koo, Ja-Eung; Cheon, Jinwoo; Chemical Communications  (2000) 1243–; doi:10.1039/b002983l

data_7110971
_publ_section_title
;
 One-step synthesis of size tuned zinc selenide quantum dots via a
 temperature controlled molecular precursor approach
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1243
_journal_paper_doi               10.1039/b002983l
_journal_year                    2000
_chemical_formula_analytical     'C18 H26 N2 Se2 Zn'
_chemical_formula_structural     Zn(SePh)2(tmeda)
_chemical_formula_sum            'C18 H26 N2 Se2 Zn'
_chemical_formula_weight         493.70
_chemical_melting_point          136
_chemical_name_common            zn
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.05(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.202(2)
_cell_length_b                   12.7326(14)
_cell_length_c                   15.125(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.565
_cell_measurement_theta_min      20.050
_cell_volume                     2062.5(6)
_computing_cell_refinement       MoleN
_computing_data_collection       MoleN
_computing_data_reduction        MoleN
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4 FR590'
_diffrn_measurement_method       Omega-2Theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2881
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    4.721
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             984
_refine_diff_density_max         2.043
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.843
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.376
_refine_ls_goodness_of_fit_obs   1.479
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.376
_refine_ls_restrained_S_obs      1.479
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_obs          0.0623
_refine_ls_shift/esd_max         -0.029
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1740
_refine_ls_wR_factor_obs         0.1634
_reflns_number_observed          2155
_reflns_number_total             2769
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002983lsup1.cif
_cod_data_source_block           zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Monoclinic(P21/c)
_cod_database_code               7110971