NaMoO<sub>3</sub>(IO<sub>3</sub>)(H<sub>2</sub>O): water molecule introduction induces strong second harmonic generation response, widened band gap and large anisotropy.
Shui, Yi; Liang, Zhengli; Li, Zhenhua; Wan, Jiahao; Liu, Lehui; Jiang, Xingxing; Lin, Zheshuai; Liu, Hongming; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1221–1229; doi:10.1039/d3dt03304j

data_7714623
_publ_section_title
;
 NaMoO<sub>3</sub>(IO<sub>3</sub>)(H<sub>2</sub>O): water molecule
 introduction induces strong second harmonic generation response, widened
 band gap and large anisotropy.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1221
_journal_page_last               1229
_journal_paper_doi               10.1039/d3dt03304j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'H2 I Mo Na O7'
_chemical_formula_sum            'H2 I Mo Na O7'
_chemical_formula_weight         359.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2023-09-23 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.345(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9278(9)
_cell_length_b                   7.7836(6)
_cell_length_c                   7.2784(6)
_cell_measurement_reflns_used    1351
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.7980
_cell_measurement_theta_min      4.4990
_cell_volume                     610.87(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2458
_diffrn_reflns_point_group_measured_fraction_full 0.756
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.779
_exptl_absorpt_coefficient_mu    7.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51066
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.913
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.065
_refine_diff_density_min         -3.049
_refine_diff_density_rms         0.417
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1740
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+20.2291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.497
_reflns_Friedel_fraction_full    0.514
_reflns_Friedel_fraction_max     0.500
_reflns_number_gt                1543
_reflns_number_total             1740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03304j2.cif
_cod_data_source_block           namoioh
_cod_depositor_comments          'Adding full bibliography for 7714623.cif.'
_cod_database_code               7714623
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.713
_shelx_estimated_absorpt_t_min   0.390
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.02(10)
 -0.02(10)
2. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O9) \\sim
Ueq, Uanis(O11) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O5)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O14) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.003
4.a Secondary CH2 refined with riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B)
;
_shelx_res_checksum              64894
_olex2_submission_special_instructions 'No special instructions were received'