#------------------------------------------------------------------------------
#$Date: 2023-03-28 16:50:48 +0300 (Tue, 28 Mar 2023) $
#$Revision: 282086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/01/2100155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100155
loop_
_publ_author_name
'Ricci, John S.'
'Stevens, Raymond C.'
'McMullan, Richard K.'
'Klooster, Wim T.'
_publ_section_title
;
 Structure of strontium hydroxide octahydrate, Sr(OH)₂·8H₂O,
 at 20, 100 and 200K from neutron diffraction
;
_journal_coeditor_code           BS5014
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              381
_journal_page_last               386
_journal_paper_doi               10.1107/S0108768105013480
_journal_volume                  61
_journal_year                    2005
_chemical_formula_structural     Sr(OH)2.8H2O
_chemical_formula_sum            'H18 O10 Sr'
_chemical_formula_weight         265.76
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2n -1ab'
_symmetry_space_group_name_H-M   'P 4/n c c :1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.9990(10)
_cell_length_b                   8.9990(10)
_cell_length_c                   11.566(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      27
_cell_volume                     936.6(2)
_computing_cell_refinement       local
_computing_data_collection       local
_computing_data_reduction        local
_computing_structure_refinement  'UPALS (Lundgren, 1982)'
_computing_structure_solution    'structure known'
_diffrn_ambient_temperature      200
_diffrn_measurement_device       'H6S at HFBR'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  'Ge (220)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         reactor
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.15940(10)
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1423
_diffrn_reflns_theta_max         55
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.3173
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.8850(10)
_exptl_crystal_density_meas      yes
_exptl_crystal_density_method    calculated
_exptl_crystal_description       'tetragonal bipyramid'
_exptl_crystal_F_000             '-9.16 fm'
_exptl_crystal_size_max          3.0
_exptl_crystal_size_mid          2.0
_exptl_crystal_size_min          1.7
_refine_diff_density_max         '<2 % of largest O peak'
_refine_diff_density_min         '<2 % of largest O peak'
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     'type I, isotropic, Lorentzian mosaic'
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    'refined (anisotropically)'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     71
_refine_ls_number_reflns         703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/esd_max         <0.1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(s2(F2)+[0.02*F^2]^2'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_gt          0.051
_reflns_number_observed          509
_reflns_number_total             703
_reflns_observed_criterion       >3s
_cod_data_source_file            bs5014.cif
_cod_data_source_block           SrOH_n200
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '200 K' was changed to '200' -
the value should be numeric and without a unit
designator.

'_atom_site_thermal_displace_type' tag value 'Uij' was
replaced with 'Uani' value 11 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '200 K' was changed to '200' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(s^2(F^2)+[0.02*F^2]^2' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(s^2(F^2)+[0.02*F^2]^2'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        936.6(4)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               2100155
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,-z
y,-x,-z
-x,y,1/2+z
x,-y,1/2+z
y,x,1/2-z
-y,-x,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,-z
1/2-y,1/2+x,z
1/2+y,1/2-x,z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sr 0.0080(2) 0.0080(2) 0.0104(4) -0.0001(5) 0.0000 0.0000
O1 0.0147(4) 0.0147(4) 0.0137(6) 0.0000 0.0000 0.0000
O2 0.0156(4) 0.0156(4) 0.0132(6) 0.0000 0.0000 0.0000
O3 0.0152(4) 0.0138(4) 0.0203(3) -0.0003(3) 0.0018(2) 0.0004(2)
O4 0.0161(4) 0.0124(4) 0.0188(4) 0.0010(3) -0.0016(2) -0.0027(2)
H1 0.0321(7) 0.0321(7) 0.0192(12) 0.0000 0.0000 0.0000
H2 0.0344(8) 0.0344(8) 0.0198(11) 0.0000 0.0000 0.0000
H3 0.0261(7) 0.0226(8) 0.0297(7) 0.0039(5) 0.0016(5) 0.0011(4)
H4 0.0225(6) 0.0316(7) 0.0371(7) 0.0002(5) -0.0007(5) 0.0004(5)
H5 0.0269(7) 0.0201(7) 0.0281(6) 0.0029(5) -0.0017(5) -0.0008(4)
H6 0.0348(7) 0.0310(7) 0.0266(6) -0.0003(6) 0.0003(5) 0.0014(6)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_thermal_displace_type
Sr 0.00000 0.00000 0.25000 1.0000 d ? Uani
O1 0.00000 0.50000 0.09559(12) 1.0000 d ? Uani
O2 0.00000 0.50000 0.34153(12) 1.0000 d ? Uani
O3 0.09520(9) 0.22224(9) 0.12583(6) 1.0000 d ? Uani
O4 0.09536(9) 0.22369(9) 0.87663(6) 1.0000 d ? Uani
H1 0.0000 0.5000 0.0125(2) 1.0000 d ? Uani
H2 0.0000 0.5000 0.2583(2) 1.0000 d ? Uani
H3 0.0544(2) 0.3257(2) 0.12040(10) 1.0000 d ? Uani
H4 0.2027(2) 0.2370(2) 0.13310(10) 1.0000 d ? Uani
H5 0.0553(2) 0.3263(2) 0.86270(10) 1.0000 d ? Uani
H6 0.0892(2) 0.2094(2) 0.95950(10) 1.0000 d ? Uani
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H -3.7406 International_Tables_Vol_C
O 5.803 International_Tables_Vol_C
Sr 7.02 International_Tables_Vol_C
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -4 7
6 0 -4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
H3 O3 H4 104.00(10) yes
H5 O3 H6 105.10(10) yes
O1 O3 O4 98.85(3) no
O2 O4 O3 99.00(4) no
O1 H1 O2 180.00 no
O2 H2 O1 180.00 no
O3 H3 O1 172.40(10) no
O3 H4 O4 171.00(10) no
O4 H5 O2 176.30(10) no
O4 H6 O3 167.90(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr O3 . . 2.6071(8) yes
Sr O4 . . 2.6331(8) yes
O3 O4 . ? 3.0830(10) yes
O3 O4 . ? 3.0890(10) yes
O3 O3 . ? 3.296(2) yes
O3 O4 . ? 3.3700(10) yes
O4 O4 . ? 3.354(2) yes
O1 H1 . . 0.961(3) yes
O2 H2 . . 0.963(3) yes
O3 H3 . . 1.003(2) yes
O3 H4 . . 0.980(2) yes
O4 H5 . . 1.004(2) yes
O4 H6 . . 0.970(2) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
H1 O2 1.977(3) no
O1 O2 2.938(2) no
H2 O1 1.882(3) no
O2 O1 2.844(2) no
H3 O1 1.668(2) no
O3 O1 2.6660(10) no
H4 O4 1.855(2) no
O3 O4 2.8270(10) no
H5 O2 1.659(2) no
O4 O2 2.6620(10) no
H6 O3 1.926(2) no
O4 O3 2.8820(10) no
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-03-28T16:50:00+03:00
;
 Changed the '_refine_ls_structure_factor_coef' data item value from
 'F2' to 'Fsqd' after consulting the original publication.
;
