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_4113797
_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            'C3 H10 Cd2 N2 Se2'
_chemical_formula_weight         456.85
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_author_name               xh3-30f
_audit_creation_date             2002-11-14T01:51
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2002-11-14T01:51  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            4
_cell_length_a                   20.6660(12)
_cell_length_b                   6.8900(4)
_cell_length_c                   6.7513(4)
_cell_volume                     961.31(10)
_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
2002-11-14T01:51|XH3-30F-100|xh3-30f|Rigaku_D_M-2200T
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        99.99
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        9500
_pd_phase_name                   'XH3-30F CdSe(pda)1/2'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        99.99
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2002-11-14T01:51:10
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  8 terms.
 Cosine Fourier series
      1:   0.986166     2:    246.139     3:   -493.890     4:    730.546    
      5:   -716.941     6:    538.649     7:   -270.341     8:    93.9079    
;
_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=    0.2705
 Index =  2  0  2   Coeff=   -0.5548
 Index =  4  0  0   Coeff=    0.1988
 Index =  4  0  2   Coeff=   -0.1217
 Index =  4  0  4   Coeff=    0.0597
 Index =  6  0  0   Coeff=   -0.0872
 Index =  6  0  2   Coeff=    0.0468
 Index =  6  0  4   Coeff=    0.0503
 Index =  6  0  6   Coeff=   -0.0977
 Index =  8  0  0   Coeff=    0.0779
 Index =  8  0  2   Coeff=    0.0258
 Index =  8  0  4   Coeff=   -0.0008
 Index =  8  0  6   Coeff=   -0.0742
 Index =  8  0  8   Coeff=   -0.2303
 Index = 10  0  0   Coeff=    0.2007
 Index = 10  0  2   Coeff=    0.2021
 Index = 10  0  4   Coeff=    0.0241
 Index = 10  0  6   Coeff=    0.1490
 Index = 10  0  8   Coeff=    0.0174
 Index = 10  0 10   Coeff=    0.0983
 Index = 12  0  0   Coeff=    0.0564
 Index = 12  0  2   Coeff=   -0.5338
 Index = 12  0  4   Coeff=    0.2140
 Index = 12  0  6   Coeff=    0.1700
 Index = 12  0  8   Coeff=   -0.0584
 Index = 12  0 10   Coeff=   -0.0988
 Index = 12  0 12   Coeff=   -0.0178
 Index = 14  0  0   Coeff=    0.2913
 Index = 14  0  2   Coeff=    0.2084
 Index = 14  0  4   Coeff=   -0.0476
 Index = 14  0  6   Coeff=   -0.0883
 Index = 14  0  8   Coeff=    0.1085
 Index = 14  0 10   Coeff=    0.2968
 Index = 14  0 12   Coeff=    0.1339
 Index = 14  0 14   Coeff=   -0.0177
 Index = 16  0  0   Coeff=   -0.1770
 Index = 16  0  2   Coeff=   -0.6563
 Index = 16  0  4   Coeff=    0.0347
 Index = 16  0  6   Coeff=   -0.3708
 Index = 16  0  8   Coeff=    0.1212
 Index = 16  0 10   Coeff=   -0.1438
 Index = 16  0 12   Coeff=    0.2857
 Index = 16  0 14   Coeff=   -0.5549
 Index = 16  0 16   Coeff=   -0.0179
 Prefered orientation correction range: Min=   0.72859, Max=   1.50732
;
_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        0.0650
_pd_proc_ls_prof_wR_expected     0.0695
_pd_proc_ls_prof_wR_factor       0.0862
_pd_proc_number_of_points        9500
_refine_ls_goodness_of_fit_all   1.25
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.07153
_refine_ls_shift/su_max          29.27
_refine_ls_shift/su_mean         0.31
_reflns_d_resolution_high        1.009
_reflns_d_resolution_low         6.536
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_observed          568
_cod_data_source_file            ja0343611si20030320_033908_5.cif
_cod_data_source_block           compound5_XH3-30F
_cod_original_cell_volume        961.31012
_cod_database_code               4113797
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000