Noncentrosymmetric YVSe2O8 and Centrosymmetric YVTe2O8: Macroscopic Centricities Influenced by the Size of Lone Pair Cation Linkers.
Kim, Yeong Hun; Lee, Dong Woo; Ok, Kang Min; Inorganic chemistry 53 (2014) 1250–1256; doi:10.1021/ic402929m

data_4337088
_publ_section_title
;
 Noncentrosymmetric YVSe2O8 and Centrosymmetric YVTe2O8: Macroscopic
 Centricities Influenced by the Size of Lone Pair Cation Linkers.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1250
_journal_page_last               1256
_journal_paper_doi               10.1021/ic402929m
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_sum            'O8 Se2 V Y'
_chemical_formula_weight         425.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           39
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2b'
_symmetry_space_group_name_H-M   'A b m 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4036(4)
_cell_length_b                   7.5904(3)
_cell_length_c                   7.8341(3)
_cell_measurement_temperature    298.0(2)
_cell_volume                     618.64(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.0813
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2344
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    22.617
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_process_details
; 
SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    4.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.326
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(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   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         662
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0675P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                615
_reflns_number_total             662
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic402929m_si_002.cif
_cod_data_source_block           YVSe2O8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Abm2
_cod_database_code               4337088