New Vanadium Selenites: Centrosymmetric Ca2(VO2)2(SeO3)3(H2O)2, Sr2(VO2)2(SeO3)3, and Ba(V2O5)(SeO3), and Noncentrosymmetric and Polar A4(VO2)2(SeO3)4(Se2O5) (A = Sr2+ or Pb2+)
Jeongho Yeon; Sang-Hwan Kim; Sau Doan Nguyen; Hana Lee; P. Shiv Halasyamani; Inorganic Chemistry 51 (2012) 609–619; doi:10.1021/ic2021403

data_4327887
_publ_contact_author_address
;
Department of Chemistry
University of Houston
Houston, Texas
77204-5003
USA
;
_publ_contact_author_email       psh@uh.edu
_publ_contact_author_fax         1-713-743-0796
_publ_contact_author_name        'P. Shiv Halasyamani'
_publ_contact_author_phone       1-713-743-3278
_publ_section_title
;
 New Vanadium Selenites: Centrosymmetric Ca2(VO2)2(SeO3)3(H2O)2,
 Sr2(VO2)2(SeO3)3, and Ba(V2O5)(SeO3), and Noncentrosymmetric and Polar
 A4(VO2)2(SeO3)4(Se2O5) (A = Sr2+ or Pb2+)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              609
_journal_page_last               619
_journal_paper_doi               10.1021/ic2021403
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ca2 O15 Se3 V2'
_chemical_formula_weight         658.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   7.827(4)
_cell_length_b                   16.764(5)
_cell_length_c                   9.679(5)
_cell_measurement_reflns_used    7552
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      2.43
_cell_volume                     1270.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Siemens area detector diffractometer'
_diffrn_measurement_method       omega_scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7552
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.1
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    10.959
_exptl_absorpt_correction_T_max  0.8983
_exptl_absorpt_correction_T_min  0.4743
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'north et al., 1968'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.446
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                1203
_reflns_number_total             1636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021403_si_004_1.cif
_cod_data_source_block           Ca2(VO2)2(SeO3)3(H2O)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi scan' changed to
'psi-scan' according to the built-in table from CIF Core 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        1270.1(9)
_cod_database_code               4327887