Crystal structures of hydrates of simple inorganic salts. II. Water-rich calcium bromide and iodide hydrates: CaBr2 · 9H2O, CaI2 · 8H2O, CaI2 · 7H2O and CaI2 · 6.5H2O.
Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang; Acta crystallographica. Section C, Structural chemistry 70 (2014) 876–881; doi:10.1107/S2053229614018002

data_2311810
_publ_section_title
;
 Crystal structures of hydrates of simple inorganic salts. II. Water-rich
 calcium bromide and iodide hydrates: CaBr2 &#x00B7; 9H2O, CaI2 &#x00B7;
 8H2O, CaI2 &#x00B7; 7H2O and CaI2 &#x00B7; 6.5H2O.
;
_journal_coeditor_code           QS3039
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              876
_journal_page_last               881
_journal_paper_doi               10.1107/S2053229614018002
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Ca I2, 8H2 O'
_chemical_formula_moiety         'Ca 2+, 2(I -), 8(H2 O)'
_chemical_formula_sum            'Ca H16 I2 O8'
_chemical_formula_weight         438.01
_chemical_name_common            'Calcium iodide octahydrate'
_chemical_name_systematic
;
Calcium iodide octahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
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_cell_angle_beta                 84.184(16)
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_cell_length_b                   8.6127(19)
_cell_length_c                   10.725(2)
_cell_measurement_reflns_used    13177
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_cell_measurement_theta_max      59.53
_cell_measurement_theta_min      2.29
_cell_volume                     652.3(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
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_computing_publication_material  'SHELXL2012 (Sheldrick, 2008)'
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_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 0.997
_diffrn_measurement_device       '2-circle goniometer'
_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  0.0691
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.878
_exptl_absorpt_coefficient_mu    5.218
_exptl_absorpt_correction_T_max  0.5435
_exptl_absorpt_correction_T_min  0.2623
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.3235
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1165
_refine_diff_density_max         2.129
_refine_diff_density_min         -2.040
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2986
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0545P)^2^+3.5145P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2846
_reflns_number_total             2994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3039sup1.cif
_cod_data_source_block           CaI2_8H2O_100K
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_shelxl_version_number           .000002012