NaVO2(IO3)2(H2O): A Unique Layered Material Produces A Very Strong SHG Response
Yang, Bing-Ping; Hu, Chun-Li; Xu, Xiang; Sun, Chuan-Fu; Zhang, Jian-Han; Mao, Jiang-Gao; Chemistry of Materials 22 (2010) 1545–; doi:10.1021/cm902902j

data_4000942
_publ_section_title
;
 NaVO2(IO3)2(H2O): A Unique Layered Material Produces A Very Strong SHG
 Response
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1545
_journal_paper_doi               10.1021/cm902902j
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'H2 I2 Na O9 V'
_chemical_formula_weight         473.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
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_symmetry_space_group_name_Hall  'P 2yb'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1139(13)
_cell_length_b                   5.2146(5)
_cell_length_c                   9.2164(14)
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SCXmini CCD diffractometer'
_diffrn_measurement_method       'narrow frame method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
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_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        <1.0%
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_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_extinction_coef       0.0033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                1610
_reflns_number_total             1716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm902902j_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        408.10(9)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4000942