Crystal structures of Sr(ClO~4~)~2~·3H~2~O, Sr(ClO~4~)~2~·4H~2~O and Sr(ClO~4~)~2~·9H~2~O
Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang; Acta Crystallographica Section E 70 (2014) 510–514; doi:10.1107/S1600536814024726

data_2240204
_publ_section_title
;
 Crystal structures of Sr(ClO~4~)~2~&#x00B7;3H~2~O,
 Sr(ClO~4~)~2~&#x00B7;4H~2~O and Sr(ClO~4~)~2~&#x00B7;9H~2~O
;
_journal_coeditor_code           WM5080
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              510
_journal_page_last               514
_journal_paper_doi               10.1107/S1600536814024726
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Sr (Cl O4)2 (H2 O)3]'
_chemical_formula_moiety         '2(Cl O4), 3(H2 O), Sr'
_chemical_formula_sum            'Cl2 H6 O11 Sr'
_chemical_formula_weight         340.57
_chemical_name_common            'strontium perchlorate trihydrate'
_chemical_name_systematic
;
Di-\m-aqua-aquadi-\m-perchlorato-strontium
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 95.448(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.9787(6)
_cell_length_b                   13.4870(12)
_cell_length_c                   14.7875(10)
_cell_measurement_reflns_used    32895
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.33
_cell_volume                     1782.6(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50555
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.734
_exptl_absorpt_coefficient_mu    6.695
_exptl_absorpt_correction_T_max  0.2117
_exptl_absorpt_correction_T_min  0.0807
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.232
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.629
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0150P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                3337
_reflns_number_total             4941
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5080sup1.cif
_cod_data_source_block           SrClO4_3H2O_100K
_cod_database_code               2240204
_cod_database_fobs_code          2240204
_shelx_hkl_checksum              76713
_shelx_res_checksum              34550
_shelxl_version_number           .000002012