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_7042613
_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 O4 P'
_chemical_formula_weight         244.31
_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             2017-03-20T12:32
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2017-03-20T12:32  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.5216(30)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   20.5077(5)
_cell_length_b                   7.21752(21)
_cell_length_c                   7.49087(25)
_cell_volume                     1103.61(6)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_detector_type            'LynxEye detector'
_diffrn_measurement_device_type  'Bragg-Brentano Diffractometer'
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_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                   BaCH3PO3_H2O
_pd_prep_temperature             298
_pd_proc_info_datetime           2017-03-20T12:32:59
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    1203.50     2:   -891.530     3:    362.558     4:   -90.9156    
      5:    60.9126     6:   -54.8280     7:    95.7308     8:   -109.719    
      9:    49.1343    10:    29.1522    11:   -49.2933    12:    22.9091    
     13:    7.99073    14:   -9.60510    15:    9.99468    16:    8.80582    
     17:   -16.6381    18:    32.5758    19:   -23.4644    20:    13.7216    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     0.434 Frac     0.012  h= 1.000  k= 0.000  l= 0.000
 AXIS  2 Ratio=     1.042 Frac     0.524  h= 0.000  k= 1.000  l= 0.000
 AXIS  3 Ratio=     1.061 Frac     0.465  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.94893, Max=   1.20402
;
_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)   =   27.579 #2(GV)   =  -80.141 #3(GW)   =   13.115
 #4(GP)   =    8.977 #5(LX)   =    0.000 #6(LY)   =   37.891
 #7(S/L)  =   0.0228 #8(H/L)  =   0.0228
 #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        0.0630
_pd_proc_ls_prof_wR_expected     0.0251
_pd_proc_ls_prof_wR_factor       0.0947
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.10894
_refine_ls_shift/su_max          3.33
_refine_ls_shift/su_mean         0.55
_cod_data_source_file            c7dt00492c1.cif
_cod_data_source_block           BaCH3PO3_H2O
_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 (72
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 (271
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        1103.61(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7042613