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_2240205
_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_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)4]'
_chemical_formula_moiety         '2(Cl O4), 4(H2 O), Sr'
_chemical_formula_sum            'Cl2 H8 O12 Sr'
_chemical_formula_weight         358.58
_chemical_name_common            'strontium perchlorate tetrahydrate'
_chemical_name_systematic
;
Di-\m-aqua-bis(triaquadiperchloratostrontium)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                86.674(7)
_cell_angle_beta                 86.291(7)
_cell_angle_gamma                72.027(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1571(6)
_cell_length_b                   7.3942(6)
_cell_length_c                   10.0231(9)
_cell_measurement_reflns_used    16929
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.14
_cell_volume                     503.09(8)
_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      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0070
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10691
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.580
_diffrn_reflns_theta_min         2.898
_exptl_absorpt_coefficient_mu    5.944
_exptl_absorpt_correction_T_max  0.3832
_exptl_absorpt_correction_T_min  0.1874
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.151
_refine_ls_extinction_coef       0.034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0332P)^2^+1.7614P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                2650
_reflns_number_total             2818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5080sup1.cif
_cod_data_source_block           SrClO4_4H2O_150K
_cod_database_code               2240205
_cod_database_fobs_code          2240205
_shelx_hkl_checksum              36117
_shelx_res_checksum              51516
_shelxl_version_number           .000002012