Structure of strontium hydroxide octahydrate, Sr(OH)~2~·8H~2~O, at 20, 100 and 200K from neutron diffraction
Ricci, John S.; Stevens, Raymond C.; McMullan, Richard K.; Klooster, Wim T.; Acta Crystallographica Section B 61 (2005) 381–386; doi:10.1107/S0108768105013480

data_2100156
_publ_section_title
;
 Structure of strontium hydroxide octahydrate, Sr(OH)~2~&#x00B7;8H~2~O,
 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                   8.9900(10)
_cell_length_b                   8.9900(10)
_cell_length_c                   11.534(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      27
_cell_volume                     932.2(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      100
_diffrn_measurement_device       'H6S at HFBR'
_diffrn_measurement_method       \q/2\q
_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            1419
_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_density_diffrn    1.8940(10)
_exptl_crystal_density_meas      yes
_exptl_crystal_density_method    calculated
_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   1.128
_refine_ls_goodness_of_fit_obs   1.128
_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         701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/esd_max         <0.1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(s^2(F^2)+[0.02*F^2]^2'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.050
_refine_ls_wR_factor_gt          0.050
_reflns_number_observed          535
_reflns_number_total             701
_reflns_observed_criterion       >3s
_cod_data_source_file            bs5014.cif
_cod_data_source_block           SrOH_n100
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '100 K' was changed to '100' -
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 '100 K' was changed to '100' -
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        932.2(4)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               2100156