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_2240201
_publ_section_title
;
 Crystal structures of Ca(ClO~4~)~2~&#x00B7;4H~2~O and
 Ca(ClO~4~)~2~&#x00B7;6H~2~O
;
_journal_coeditor_code           WM5079
_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, 4H2 O'
_chemical_formula_moiety         'Ca 2+, 2(Cl O4 -), 4(H2 O)'
_chemical_formula_sum            'Ca Cl2 H8 O12'
_chemical_formula_weight         311.04
_chemical_name_common            'calcium perchlorate tetrahydrate'
_chemical_name_systematic
;
Calcium perchlorate tetrahydrate
;
_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                99.663(16)
_cell_angle_beta                 90.366(16)
_cell_angle_gamma                90.244(16)
_cell_formula_units_Z            2
_cell_length_a                   5.4886(11)
_cell_length_b                   7.8518(15)
_cell_length_c                   11.574(2)
_cell_measurement_reflns_used    26892
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      1.77
_cell_volume                     491.69(16)
_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
;
SHELXL-2012 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_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  0.0742
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2659
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.184
_diffrn_reflns_theta_min         1.785
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.7886
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Coppens (1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.749
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2636
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0427P)^2^+0.6952P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                2529
_reflns_number_total             2636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5079sup1.cif
_cod_data_source_block           CaClO4_4H2O_200K
_cod_original_cell_volume        491.71(17)
_cod_database_code               2240201
_cod_database_fobs_code          2240201
_shelx_hkl_checksum              1695
_shelx_res_checksum              18846
_shelxl_version_number           .000002012