Structure solution and refinement of stacking-faulted NiCl(OH)
Bette, Sebastian; Dinnebier, Robert E.; Freyer, Daniela; Journal of Applied Crystallography 48 (2015) –; doi:10.1107/S1600576715017719

data_2300556
_publ_section_title
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 Structure solution and refinement of stacking-faulted NiCl(OH)
;
_journal_coeditor_code           PO5043SUP1
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S1600576715017719
_journal_volume                  48
_journal_year                    2015
_chemical_formula_moiety         'Cl H Ni O'
_chemical_formula_sum            'Cl H Ni O'
_chemical_formula_weight         111.15
_chemical_name_common            'NiCl(OH); 1 Ni(OH)2 1 NiCl2'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           TOPAS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   3.26061(8)
_cell_length_b                   3.26061(8)
_cell_length_c                   17.00619(89)
_cell_measurement_temperature    295
_cell_volume                     156.580(10)
_diffrn_ambient_temperature      295
_diffrn_detector
; 
 Lynx Eye 1mm  
;
_diffrn_radiation_monochromator
'Johannson Ge(220) primary beam monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_source_type              Mo-tube
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    3.66
_exptl_crystal_description       'microcrystalline powder'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
; 
'Bruker D8-Advance, Debye-Scherrer mode, MPI-FKF, Stuttgart, Germany'
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_min        2.0
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        60.0
_pd_proc_2theta_range_min        2.0
_pd_proc_info_data_reduction     binning
_pd_proc_info_excluded_regions
;
 ?
;
_pd_proc_ls_background_function
;   
'Chebyshev polynomial'
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0503
_pd_proc_ls_prof_wR_expected     0.0355
_pd_proc_ls_prof_wR_factor       0.0670
_pd_spec_mounting
; 
'0.5 mm glass capillary'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.889
_refine_ls_number_parameters     42
_refine_ls_R_Fsqd_factor         0.0200
_cod_data_source_file            po5043sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        156.5796
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               2300556