Cs<sub>3</sub>VO(O<sub>2</sub>)<sub>2</sub>CO<sub>3</sub>: an exceptionally thermostable carbonatoperoxovanadate with an extremely large second-harmonic generation response.
Zou, Guohong; Lin, Zhien; Zeng, Hongmei; Jo, Hongil; Lim, Seong-Ji; You, Tae-Soo; Ok, Kang Min; Chemical science 9 (2018) 8957–8961; doi:10.1039/c8sc03672a

data_1549986
_publ_section_title
;
 Cs<sub>3</sub>VO(O<sub>2</sub>)<sub>2</sub>CO<sub>3</sub>: an
 exceptionally thermostable carbonatoperoxovanadate with an extremely
 large second-harmonic generation response.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              8957
_journal_page_last               8961
_journal_paper_doi               10.1039/c8sc03672a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C Cs3 O8 V'
_chemical_formula_weight         589.68
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-22 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.447(3)
_cell_length_b                   10.129(3)
_cell_length_c                   6.1571(18)
_cell_measurement_reflns_used    516
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      3.3
_cell_volume                     491.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  bruker-CCD
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1801
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    11.962
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.233
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.306
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(7)
_refine_ls_extinction_coef       0.052(3)
_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   1.258
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         952
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                945
_reflns_number_total             952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc03672a2.cif
_cod_data_source_block           Cs3VO(O2)2CO3
_cod_depositor_comments          'Adding full bibliography for 1549986.cif.'
_cod_original_sg_symbol_H-M      Cm
_cod_database_code               1549986