Synthesis and characterization of new barium methylphosphonates.
Melánová, Klára; Beneš, Ludvík; Svoboda, Jan; Zima, Vítězslav; Vlček, Milan; Trchová, Miroslava; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5363–5372; doi:10.1039/c7dt00492c

data_7042612
_publ_section_title
;
 Synthesis and characterization of new barium methylphosphonates.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5363
_journal_page_last               5372
_journal_paper_doi               10.1039/c7dt00492c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C Ba O3 P'
_chemical_formula_weight         228.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2017-01-25T22:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2017-01-25T22:58  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.837(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.4501(6)
_cell_length_b                   7.2555(7)
_cell_length_c                   7.4604(8)
_cell_volume                     450.67(7)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      483
_diffrn_measurement_device_type  'Bragg-Brentano Diffractometer'
_diffrn_radiation_polarisn_ratio 0.526
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.540500
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_phase_name                   beta-BaCH3PO3
_pd_prep_temperature             483
_pd_proc_info_datetime           2017-01-25T22:58:16
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  9 terms.
 Shifted Chebyshev function of 1st kind
      1:   0.185059     2:  -0.225498     3:  -5.718430E-02 4:  -0.252420    
      5:  -0.314831     6:  -0.159711     7:   0.288208     8:  -0.432437    
      9:   3.667350E-02
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     0.620 Frac     0.913  h= 1.000  k= 0.000  l= 0.000
 AXIS  2 Ratio=     0.595 Frac     0.081  h= 0.000  k= 1.000  l= 0.000
 AXIS  3 Ratio=     0.323 Frac     0.006  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.50309, Max=   3.86557
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =    0.000 #2(GV)   =   37.663 #3(GW)   =  -33.529
 #4(GP)   =   53.712 #5(LX)   =    2.009 #6(LY)   =   23.015
 #7(S/L)  =   0.0223 #8(H/L)  =   0.0223
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 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        0.1437
_pd_proc_ls_prof_wR_expected     0.1942
_pd_proc_ls_prof_wR_factor       0.2468
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_restraints     17
_refine_ls_R_Fsqd_factor         0.13952
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            c7dt00492c1.cif
_cod_data_source_block           beta-BaCH3PO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (33
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (91
time).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7042612--7042613.cif.
;
_cod_original_cell_volume        450.67(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7042612