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_2311811
_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 I 2, 7H2 O'
_chemical_formula_moiety         'Ca2 H28 O14 4+, 4(I -), '
_chemical_formula_sum            'Ca2 H28 I4 O14'
_chemical_formula_weight         839.98
_chemical_name_common            'calcium iodide heptahydrate'
_chemical_name_systematic
;
Calccium iodide heptahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.841(2)
_cell_length_b                   16.530(5)
_cell_length_c                   14.639(5)
_cell_measurement_reflns_used    1295
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      1.87
_cell_volume                     2379.6(12)
_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    'SHELXL2012 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.0(10)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       rotation
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4198
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.859
_exptl_absorpt_coefficient_mu    5.710
_exptl_absorpt_correction_T_max  0.4110
_exptl_absorpt_correction_T_min  0.0945
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            colurless
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.5700
_exptl_crystal_size_mid          0.3650
_exptl_crystal_size_min          0.1555
_refine_diff_density_max         2.254
_refine_diff_density_min         -1.997
_refine_ls_extinction_coef       0.00101(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5443
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0411P)^2^+5.2685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                5066
_reflns_number_total             5443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3039sup1.cif
_cod_data_source_block           CaI2_7H2O_200K
_cod_depositor_comments
;

2022-12-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Ca H14 I2 O7'
_cod_original_formula_weight         419.99
_cod_original_formula_moiety         'Ca 2+, 2(I -), 7(H2 O)'
_cod_original_formula_iupac          'Ca I 2, 7H2 O'
_cod_original_formula_units_Z            8
_cod_original_cell_volume        2379.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311811
_shelx_hkl_checksum              20337
_shelx_res_checksum              8786
_shelxl_version_number           2.013