Synthesis and Surface Chemistry of Cadmium Carboxylate Passivated CdTe Nanocrystals from Cadmiumbis(Phenyltellurolate)
Campos, Michael P.; Owen, Jonathan S.; Chemistry of Materials 28 (2016) 227–; doi:10.1021/acs.chemmater.5b03914

data_4002644
_publ_section_title
;
 Synthesis and Surface Chemistry of Cadmium Carboxylate Passivated CdTe
 Nanocrystals from Cadmiumbis(Phenyltellurolate)
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              227
_journal_paper_doi               10.1021/acs.chemmater.5b03914
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C18 H26 Cd N2 Te2'
_chemical_formula_weight         638.01
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 112.3765(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   11.4619(7)
_cell_length_c                   15.1442(10)
_cell_measurement_reflns_used    9655
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      2.30
_cell_volume                     2098.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.004
_diffrn_reflns_theta_min         1.684
_exptl_absorpt_coefficient_mu    3.767
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5030
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         7586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+1.0935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7079
_reflns_number_total             7586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm5b03914_si_001.cif
_cod_data_source_block           camps10
_cod_depositor_comments          'Adding full bibliography for 4002644.cif.'
_cod_database_code               4002644
_shelx_estimated_absorpt_t_min   0.265
_shelx_estimated_absorpt_t_max   0.753
_shelxl_version_number           2013-4
_shelx_res_checksum              9775
_shelx_hkl_checksum              28482