Syntheses, crystal structures and SHG properties of a series of polar alkali-metal molybdenum(vi) selenites based on strandberg-type [Mo(5)O(15)(SeO(3))(2)](4-) polyanion.
Kong, Fang; Hu, Chun-Li; Xu, Xiang; Zhou, Tian-Hua; Mao, Jiang-Gao; Dalton transactions (Cambridge, England : 2003) 41 (2012) 5687–5695; doi:10.1039/c2dt12437h

data_7018905
_publ_section_title
;
 Syntheses, crystal structures and SHG properties of a series of polar
 alkali-metal molybdenum(vi) selenites based on strandberg-type
 [Mo(5)O(15)(SeO(3))(2)](4-) polyanion.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5687
_journal_page_last               5695
_journal_paper_doi               10.1039/c2dt12437h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'H4 K4 Mo5 O23 Se2'
_chemical_formula_weight         1166.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 106.593(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.221(9)
_cell_length_b                   10.078(4)
_cell_length_c                   11.832(6)
_cell_measurement_reflns_used    1523
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4410
_cell_measurement_theta_min      2.4180
_cell_volume                     2196.5(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8630
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    6.951
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4213
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.242
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                4761
_reflns_number_total             4932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12437h.txt
_cod_data_source_block           K4Mo5O15(SeO3)2(H2O)2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2196.6(17)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7018905