ZnIO(3)(OH): a new layered noncentrosymmetric polar iodate - hydrothermal synthesis, crystal structure, and second-harmonic generating (SHG) properties.
Lee, Dong Woo; Kim, Saet Byeol; Ok, Kang Min; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8348–8353; doi:10.1039/c2dt30947e

data_7019641
_publ_section_title
;
 ZnIO(3)(OH): a new layered noncentrosymmetric polar iodate - hydrothermal
 synthesis, crystal structure, and second-harmonic generating (SHG)
 properties.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8348
_journal_page_last               8353
_journal_paper_doi               10.1039/c2dt30947e
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_sum            'H I O4 Zn'
_chemical_formula_weight         257.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.019(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.67670(10)
_cell_length_b                   11.2392(4)
_cell_length_c                   6.3308(2)
_cell_measurement_reflns_used    omega_scan
_cell_measurement_temperature    200.0(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      4.72
_cell_volume                     332.762(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200.0(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2881
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         4.72
_exptl_absorpt_coefficient_mu    16.493
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS(Blessing, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.379
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(10)
_refine_ls_extinction_coef       0.0049(10)
_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   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         762
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+6.6295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                749
_reflns_number_total             762
_reflns_threshold_expression     >2\(I)
_cod_data_source_file            c2dt30947e.txt
_cod_data_source_block           ZnIO3(OH)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7019641