Ab initio structure study from in-house powder diffraction of a novel ZnS(EN)0.5 structure with layered wurtzite ZnS fragment
Ouyang, Xiang; Tsai, Tsung-Yen; Chen, Dong-Hwang; Huang, Qi-Jie; Cheng, Wu-Hsun; Clearfield, Abraham; Chemical Communications (Cambridge, United Kingdom)  (2003) 886–887; doi:10.1039/b212335p

data_7104034
_publ_section_title
;
 Ab initio structure study from in-house powder diffraction of a novel
 ZnS(EN)0.5 structure with layered wurtzite ZnS fragment
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   7
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              886
_journal_page_last               887
_journal_paper_doi               10.1039/b212335p
_journal_year                    2003
_chemical_formula_moiety         'C H4 N S Zn'
_chemical_formula_structural     'C H4 N S Zn'
_chemical_formula_sum            'C H4 N S Zn'
_chemical_formula_weight         127.48
_chemical_name_common            'Ethylenediaminozinc(II) Sulfide'
_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               'Xiang Ouyang'
_audit_creation_date             2002-10-10T11:14
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2002-10-10T11:14  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                   17.26305(32)
_cell_length_b                   6.39336(11)
_cell_length_c                   6.20451(10)
_cell_measurement_temperature    295
_cell_volume                     684.78467
_computing_data_collection       diffracplus(Bruker)
_computing_data_reduction        diffracplus
_computing_structure_refinement  GSAS
_computing_structure_solution    EXPO
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_ratio 0.9
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_pd_block_id
2002-10-10T11:14|ZNSXB1SN|Xiang_Ouyang|Bruker_D8_Dis
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     platelet
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        99.98
_pd_meas_2theta_range_min        7.02
_pd_meas_number_of_points        4649
_pd_meas_scan_method             step
_pd_phase_name                   'Ethylenediaminozinc(II) Sulfide'
_pd_prep_pressure                autoclave
_pd_prep_temperature             453
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        99.93014
_pd_proc_2theta_range_min        6.97014
_pd_proc_info_datetime           2002-10-10T11:14:54
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  8 terms.
Cosine Fourier series
1:    50.2643     2:    37.3987     3:   -12.2601     4:    44.3798    
5:   -44.0430     6:    56.9079     7:   -38.5007     8:    31.2249    
;
_pd_proc_ls_peak_cutoff          0.00900
_pd_proc_ls_pref_orient_corr
;   
March-Dollase
AXIS  1 Ratio=     3.970 Frac     0.018  h= 1.000  k= 1.000  l= 0.000
AXIS  2 Ratio=     1.000 Frac     0.982  h= 1.000  k= 0.000  l= 0.000
;
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  18 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
Peak tails are ignored  where the intensity is below 0.0090 times the 
peak Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0824
_pd_proc_ls_prof_wR_expected     0.0633
_pd_proc_ls_prof_wR_factor       0.1097
_pd_proc_number_of_points        4649
_pd_spec_mounting                ' side-loading packed powder'
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.74
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04720
_refine_ls_shift/su_max          0.46
_refine_ls_shift/su_mean         0.03
_reflns_d_resolution_high        1.006
_reflns_d_resolution_low         8.632
_reflns_limit_h_max              16
_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          699
_cod_data_source_file            200433.txt
_cod_data_source_block           ZNSEN_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (33
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'P b c a'
_cod_database_code               7104034