Heavy Atom Ferromagnets under Pressure: Structural Changes and the Magnetic Response
Masaki Mito; Yuki Komorida; Hideki Tsuruda; John S. Tse; Serge Desgreniers; Yauso Ohishi; Alicea A. Leitch; Kristina Cvrkalj; Craig M. Robertson; Richard T. Oakley; Journal of the American Chemical Society 131 (2009) 16012–16013; doi:10.1021/ja908238w

data_4105338
_publ_contact_author_address
; Department of Chemistry
University of Waterloo
Waterloo, ON N2L 3G1 Canada
;
_publ_contact_author_email       oakley@uwaterloo.ca
_publ_contact_author_fax         519-746-0435
_publ_contact_author_name        'Richard Oakley'
_publ_contact_author_phone       519-888-4582
_publ_section_title
;
 Heavy Atom Ferromagnets under Pressure: Structural Changes and the
 Magnetic Response
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16012
_journal_page_last               16013
_journal_paper_doi               10.1021/ja908238w
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C7 H5 Cl N3 Se4'
_chemical_formula_sum            'C7 H5 Cl N3 Se4'
_chemical_formula_weight         482.43
_chemical_name_common            ClBPSSEt
_chemical_name_systematic        ' ?'
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.07661(18)
_cell_length_b                   16.07661
_cell_length_c                   3.94232(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1018.922(19)
_computing_data_reduction        'synchrotron powder'
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.51446
_diffrn_source                   synchrotron
_diffrn_source_type              'Spring-8 BL10XU'
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.145
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   'clbpsset 1.48GPa'
_pd_proc_info_datetime           2009-09-16T12:16:54
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    43331.8     2:    26702.8     3:   -2228.23     4:   -1091.25    
      5:   -886.758     6:   -33.1230     7:   -119.773     8:    136.783    
;
_pd_proc_ls_peak_cutoff          0.00100
_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 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0123
_pd_proc_ls_prof_wR_expected     0.0045
_pd_proc_ls_prof_wR_factor       0.0197
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.12574
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.512
_reflns_d_resolution_low         8.038
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              2
_reflns_limit_l_min              0
_reflns_number_total             116
_cod_data_source_file            ja908238w_si_003.cif
_cod_data_source_block           ClBPSSEt_1.48GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (15 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1018.922(17)
_cod_database_code               4105338
_cod_database_fobs_code          4105338