The structural response of gadolinium phosphate to pressure
Heffernan, Karina M.; Ross, Nancy L.; Spencer, Elinor C.; Boatner, Lynn A.; Journal of Solid State Chemistry 241 (2016) 180–186; doi:10.1016/j.jssc.2016.06.009

data_1561411
_publ_section_title
;
 The structural response of gadolinium phosphate to pressure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              180
_journal_page_last               186
_journal_paper_doi               10.1016/j.jssc.2016.06.009
_journal_volume                  241
_journal_year                    2016
_chemical_formula_moiety         'Gd O4 P'
_chemical_formula_sum            'Gd O4 P'
_chemical_formula_weight         252.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 104.023(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.33571(12)
_cell_length_b                   6.84840(17)
_cell_length_c                   6.6516(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.3000
_cell_measurement_theta_min      4.9665
_cell_volume                     280.008(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.24 
(release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec 3 2012,18:21:49)'
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.24 
(release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec 3 2012,18:21:49)'
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.24 
(release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec 3 2012,18:21:49)

Average v2.2 (Angel, 2003)  

Absorb7 and Absorb-GUI, Angel and Gonzalez-Platas (2013) 
J. Appl. Cryst. 46:252-254
;
_computing_molecular_graphics    'CrystalMaker v2.0'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2824
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_measured_fraction_theta_full 0.470
_diffrn_measured_fraction_theta_max 0.343
_diffrn_measurement_details
;
  1 omega  -40.00    0.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0000    0.0000    0.0000 40

  2 omega  -40.00   20.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000    0.0000    0.0000 60

  3 omega  -20.00   40.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000    0.0000    0.0000 60

  4 omega    0.00   40.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000    0.0000    0.0000 40

  5 omega  -53.00  -13.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0000   39.4600  -12.9000 40

  6 omega  -13.00   27.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   39.4600  -12.9000 40

  7 omega  -69.00  -19.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0000   81.4000  -28.9000 50

  8 omega  -15.00  -12.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   81.4000  -28.9000 3
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1022
_diffrn_reflns_reduction_process
; 
data averaged using Blessing (1987) criteria 
;
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.889
_diffrn_reflns_theta_min         3.986
_exptl_absorpt_coefficient_mu    24.020
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are: 
         range of dac transmission factors (min-max)      0.406     0.992
         range of gasket transmission (min-max)           0.904     1.000
         range of P media transmission (min-max)          1.000     1.000

    DAC transmission function via a table of values

    Gasket shadowing corrections were made based upon
    Gasket thickness = 115.0 microns, radius = 145.0 microns
    Gasket absorption coeff =       300.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF 
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.20

    Non-absorbing pressure medium
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
 crystal was described in terms of coordinates of corners
 now back-transformed to potentially non-integer hkl
;
_exptl_crystal_F_000             444
_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.077
_refine_diff_density_max         1.831
_refine_diff_density_min         -2.309
_refine_diff_density_rms         0.561
_refine_ls_extinction_coef       0.057(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                273
_reflns_number_total             368
_reflns_threshold_expression     'Fsqd > 3.0u(Fsqd)'
_cod_data_source_file            JSSC-2016-241-180.cif
_cod_data_source_block           GdPO4_1bar
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        280.008(14)
_cod_database_code               1561411
_diffrn_reflns_uneti/neti        0.035
_olex2_refinement_description
;
;