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_2240206
_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)7], 2H2 O'
_chemical_formula_moiety         '2(Cl O4), 8(H2 O), H2 O, (Sr)'
_chemical_formula_sum            'Cl2 H18 O17 Sr'
_chemical_formula_weight         448.66
_chemical_name_common            'strontium perchlorate nonahydrate'
_chemical_name_systematic
;
Heptaaquadiperchloratostrontium dihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7808(15)
_cell_length_b                   6.860(3)
_cell_length_c                   11.1884(16)
_cell_measurement_reflns_used    5894
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      8.31
_cell_volume                     1441.5(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.02003
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.530
_diffrn_reflns_theta_min         3.162
_exptl_absorpt_coefficient_mu    4.196
_exptl_absorpt_correction_T_max  0.0846
_exptl_absorpt_correction_T_min  0.0146
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.267
_refine_diff_density_min         -2.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1087
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0478
_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^)+(0.1000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                993
_reflns_number_total             1087
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5080sup1.cif
_cod_data_source_block           SrClO4_9H2O_100K
_cod_original_formula_sum        'Cl2 H18 O17 Sr1'
_cod_database_code               2240206
_cod_database_fobs_code          2240206
_shelx_hkl_checksum              70339
_shelx_res_checksum              60045
_shelxl_version_number           .000002012