From 1D Chain to 3D Network: Tuning Hybrid II-VI Nanostructures and Their Optical Properties
Xiaoying Huang; Jing Li; Yong Zhang; Angelo Mascarenhas; Journal of the American Chemical Society 125 (2003) 7049–7055; doi:10.1021/ja0343611

data_4113796
_publ_contact_author             'Li Jing'
_publ_contact_author_address
;
Department of Chemistry and Chemical Biology,
Rutgers University,
Piscataway, NJ 08854, USA
;
_publ_contact_author_email       jingli@rutchem.rutgers.edu
_publ_contact_author_fax         +1(732)445-5312
_publ_contact_author_phone       +1(732)445-2774
_publ_section_title
;
 From 1D Chain to 3D Network: Tuning Hybrid II-VI Nanostructures and Their
 Optical Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7049
_journal_page_last               7055
_journal_paper_doi               10.1021/ja0343611
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C H4 Cd N Se'
_chemical_formula_weight         221.41
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_author_name               xh3-30g
_audit_creation_date             2002-11-14T02:04
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2002-11-14T02:04  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   7.09494(33)
_cell_length_b                   6.79535(32)
_cell_length_c                   16.7212(8)
_cell_volume                     806.17(7)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2002-11-14T02:04|XH3-30G-100|xh3-30g|rigaku
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        99.99
_pd_meas_2theta_range_min        8.0
_pd_meas_number_of_points        9200
_pd_phase_name                   CdSe(en)1/2
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        99.99
_pd_proc_2theta_range_min        8.0
_pd_proc_info_datetime           2002-11-14T02:04:58
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  8 terms.
 Cosine Fourier series
      1:   -8402.97     2:    15749.1     3:   -12644.4     4:    8702.52    
      5:   -5005.03     6:    2340.67     7:   -813.019     8:    183.874    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   Spherical Harmonic ODF
 Spherical harmonic order= 16
 The sample symmetry is: cylindrical (fiber texture)
 Index =  2  0  0   Coeff=   -1.6238
 Index =  2  0  2   Coeff=    0.0152
 Index =  4  0  0   Coeff=    1.2645
 Index =  4  0  2   Coeff=    0.3246
 Index =  4  0  4   Coeff=    0.0887
 Index =  6  0  0   Coeff=   -0.7740
 Index =  6  0  2   Coeff=   -0.1023
 Index =  6  0  4   Coeff=    0.0336
 Index =  6  0  6   Coeff=   -0.0324
 Index =  8  0  0   Coeff=    0.7855
 Index =  8  0  2   Coeff=    0.5062
 Index =  8  0  4   Coeff=   -0.0079
 Index =  8  0  6   Coeff=   -0.0733
 Index =  8  0  8   Coeff=   -0.0836
 Index = 10  0  0   Coeff=   -0.3748
 Index = 10  0  2   Coeff=   -0.1555
 Index = 10  0  4   Coeff=   -0.0117
 Index = 10  0  6   Coeff=   -0.0185
 Index = 10  0  8   Coeff=    0.1335
 Index = 10  0 10   Coeff=   -0.3100
 Index = 12  0  0   Coeff=    0.5138
 Index = 12  0  2   Coeff=    0.2708
 Index = 12  0  4   Coeff=    0.3411
 Index = 12  0  6   Coeff=   -0.3499
 Index = 12  0  8   Coeff=   -0.0359
 Index = 12  0 10   Coeff=   -0.3823
 Index = 12  0 12   Coeff=   -0.1782
 Index = 14  0  0   Coeff=   -0.2702
 Index = 14  0  2   Coeff=    0.3281
 Index = 14  0  4   Coeff=    0.4066
 Index = 14  0  6   Coeff=    0.5248
 Index = 14  0  8   Coeff=    0.0442
 Index = 14  0 10   Coeff=   -0.1076
 Index = 14  0 12   Coeff=   -0.3579
 Index = 14  0 14   Coeff=   -0.4778
 Index = 16  0  0   Coeff=    0.6051
 Index = 16  0  2   Coeff=    0.1098
 Index = 16  0  4   Coeff=   -0.4793
 Index = 16  0  6   Coeff=    0.0326
 Index = 16  0  8   Coeff=   -0.0238
 Index = 16  0 10   Coeff=   -0.2120
 Index = 16  0 12   Coeff=   -0.3338
 Index = 16  0 14   Coeff=   -0.0321
 Index = 16  0 16   Coeff=   -0.3872
 Prefered orientation correction range: Min=   0.58693, Max=   3.12569
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0475
_pd_proc_ls_prof_wR_expected     0.0690
_pd_proc_ls_prof_wR_factor       0.0643
_pd_proc_number_of_points        9200
_refine_ls_goodness_of_fit_all   0.94
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09648
_refine_ls_shift/su_max          19.00
_refine_ls_shift/su_mean         0.21
_reflns_d_resolution_high        1.010
_reflns_d_resolution_low         5.410
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_observed          824
_cod_data_source_file            ja0343611si20030320_033908_4.cif
_cod_data_source_block           compound4_XH3-30G
_cod_original_cell_volume        806.17145
_cod_database_code               4113796
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000