Atomic structures and gram scale synthesis of three tetrahedral quantum dots.
Beecher, Alexander N.; Yang, Xiaohao; Palmer, Joshua H.; LaGrassa, Alexandra L.; Juhas, Pavol; Billinge, Simon J. L.; Owen, Jonathan S.; Journal of the American Chemical Society 136 (2014) 10645–10653; doi:10.1021/ja503590h

data_4122273
_publ_section_title
;
 Atomic structures and gram scale synthesis of three tetrahedral quantum
 dots.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10645
_journal_page_last               10653
_journal_paper_doi               10.1021/ja503590h
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C330 H480 Cd35 N30 O60 Se20'
_chemical_formula_weight         11340.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
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_symmetry_space_group_name_Hall  '-C 2c 2'
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_atom_sites_solution_hydrogens   none
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   36.837(10)
_cell_length_b                   44.172(12)
_cell_length_c                   35.269(10)
_cell_measurement_reflns_used    2387
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      13.71
_cell_measurement_theta_min      2.18
_cell_volume                     57388(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38568
_diffrn_reflns_theta_full        11.39
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_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    2.580
_exptl_absorpt_correction_T_max  0.6264
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             22040
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_platon_squeeze_details
; 
The unit cell contains approximately 30 disordered benzoate ions and butylamine 
molecules which have been treated as a diffuse contribution to the overall 
scattering without precise atomic positions using PLATON/SQUEEZE. 
;
_refine_diff_density_max         2.471
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_refine_ls_R_factor_all          0.2288
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4715
_refine_ls_wR_factor_ref         0.4977
_reflns_number_gt                1441
_reflns_number_total             2762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja503590h_si_002.cif
_cod_data_source_block           cd35se20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122273--4122275.cif.
;
_cod_original_cell_volume        57388(27)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4122273