Crystal structures of Ca(ClO~4~)~2~·4H~2~O and Ca(ClO~4~)~2~·6H~2~O
Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang; Acta Crystallographica Section E 70 (2014) 489–493; doi:10.1107/S1600536814024532

data_2240202
_publ_section_title
;
 Crystal structures of Ca(ClO~4~)~2~&#x00B7;4H~2~O and
 Ca(ClO~4~)~2~&#x00B7;6H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              489
_journal_page_last               493
_journal_paper_doi               10.1107/S1600536814024532
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Ca (Cl O4)2, 6H2 O'
_chemical_formula_moiety         'Ca 2+, 2(Cl O4 -), 6(H2 O)'
_chemical_formula_sum            'Ca Cl2 H12 O14'
_chemical_formula_weight         347.08
_chemical_name_common            'calcium perchlorate hexahydrate'
_chemical_name_systematic
;
Calcium perchlorate hexahydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            8
_cell_length_a                   10.9603(4)
_cell_length_b                   7.9667(7)
_cell_length_c                   26.7735(18)
_cell_measurement_reflns_used    17254
_cell_measurement_temperature    180
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.93
_cell_volume                     2337.8(3)
_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      180
_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-2'
_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  0.0618
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            15755
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.521
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.669
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.45(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0687P)^2^+2.3411P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                4919
_reflns_number_total             5326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5079sup1.cif
_cod_data_source_block           CaClO4_6H2O_180K
_cod_original_formula_sum        'Ca Cl2 H12 O14 '
_cod_database_code               2240202
_cod_database_fobs_code          2240202
_shelx_hkl_checksum              14755
_shelx_res_checksum              30277
_shelxl_version_number           .000002012