Functional Materials Design via Structural Regulation Originated from Ions Introduction: A Study Case in Cesium Iodate System
Zhang, Min; Hu, Cong; Abudouwufu, Tushagu; Yang, Zhihua; Pan, Shilie; Chemistry of Materials 30 (2018) 1136–; doi:10.1021/acs.chemmater.7b05252

data_4002890
_publ_section_title
;
 Functional Materials Design via Structural Regulation Originated from
 Ions Introduction: A Study Case in Cesium Iodate System
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1136
_journal_paper_doi               10.1021/acs.chemmater.7b05252
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'Cs F4 H5 I2 O6'
_chemical_formula_weight         563.75
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.110(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.476(4)
_cell_length_b                   7.968(8)
_cell_length_c                   13.790(13)
_cell_measurement_reflns_used    2785
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.95
_cell_volume                     491.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2785
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    10.102
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7733
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-index
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    3.806
_exptl_crystal_density_meas      3.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.756
_refine_diff_density_min         -2.217
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       0.0031(6)
_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   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1098
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0194P)^2^+9.0928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                854
_reflns_number_total             1098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CsIO2F2H5O2.cif
_cod_data_source_block           Cs(IO2F2)H5O2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4002889--4002890.cif.
;
_cod_original_cell_volume        491.9(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        ' Cs F4H5 I2 O6'
_cod_database_code               4002890