Synthesis, crystal structure and optical properties of two new layered cadmium iodates: Cd(IO3)X (X=Cl, OH)
Yang, Bing-Ping; Mao, Jiang-Gao; Journal of Solid State Chemistry 219 (2014) 185–190; doi:10.1016/j.jssc.2014.07.032

data_1562242
_publ_section_title
;
 Synthesis, crystal structure and optical properties of two new layered
 cadmium iodates: Cd(IO3)X (X=Cl, OH)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              185
_journal_page_last               190
_journal_paper_doi               10.1016/j.jssc.2014.07.032
_journal_volume                  219
_journal_year                    2014
_chemical_formula_moiety         'H  I O4, Cd'
_chemical_formula_sum            'Cd H I O4'
_chemical_formula_weight         304.31
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5245(11)
_cell_length_b                   6.7985(7)
_cell_length_c                   4.7303(4)
_cell_measurement_reflns_used    1202
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.0284
_cell_measurement_theta_min      2.9902
_cell_volume                     370.62(6)
_computing_cell_refinement       'CrysAlisPro(Agilent Technologies)'
_computing_data_collection       'CrysAlisPro(Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro(Agilent Technologies)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       '\w scans'
_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  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2562
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    14.074
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.1231
_exptl_crystal_size_mid          0.1157
_exptl_crystal_size_min          0.0463
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.367
_refine_ls_extinction_coef       0.0182(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.7935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                310
_reflns_number_total             413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-219-185.CIF
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1562242