Synthesis, structure and characterization of M(IO<sub>3</sub>)<sub>2</sub>(HIO<sub>3</sub>) (M = Ca, Sr) as new anhydrous alkaline earth metal bis-iodate hydrogeniodate compounds.
An, Yawen; Zhong, Yang; Sun, Tongqing; Wang, Haijun; Hu, Zhenpeng; Liu, Hongde; Liu, Shiguo; Kong, Yongfa; Xu, Jingjun; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13074–13080; doi:10.1039/c9dt02575h

data_7700699
_publ_section_title
;
 Synthesis, structure and characterization of
 M(IO<sub>3</sub>)<sub>2</sub>(HIO<sub>3</sub>) (M = Ca, Sr) as new
 anhydrous alkaline earth metal bis-iodate hydrogeniodate compounds.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13074
_journal_page_last               13080
_journal_paper_doi               10.1039/c9dt02575h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Ca H I3 O9'
_chemical_formula_sum            'Ca H I3 O9'
_chemical_formula_weight         565.79
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-10
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;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-07-21 deposited with the CCDC.    2019-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.76(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9647(14)
_cell_length_b                   15.719(3)
_cell_length_c                   7.2042(14)
_cell_measurement_reflns_used    3126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9975
_cell_measurement_theta_min      2.5915
_cell_volume                     787.8(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7098
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.928
_exptl_absorpt_coefficient_mu    12.578
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.770
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.202
_refine_diff_density_min         -2.524
_refine_diff_density_rms         0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0349P)^2^+7.5270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2190
_reflns_number_total             2240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02575h2.cif
_cod_data_source_block           CaHI3O9
_cod_depositor_comments
'Adding full bibliography for 7700699--7700700.cif.'
_cod_database_code               7700699
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.338
_shelx_estimated_absorpt_t_min   0.238
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2.a Riding coordinates:
 O6(H6)
;
_shelx_res_checksum              89181
_olex2_submission_special_instructions 'No special instructions were received'