Synthesis and Characterization of Three New Layered Vanadium Tellurites, MVTe2O8 (M = Al, Ga, and Mn): Three-Dimensional (3-D) Antiferromagnetic Behavior of MnVTe2O8 with a Zigzag S = 2 Spin Chain.
Bae, Su-Whan; Yoo, Jisun; Lee, Suheon; Choi, Kwang Yong; Ok, Kang Min; Inorganic chemistry 55 (2016) 1347–1353; doi:10.1021/acs.inorgchem.5b02784

data_4344687
_publ_section_title
;
 Synthesis and Characterization of Three New Layered Vanadium Tellurites,
 MVTe2O8 (M = Al, Ga, and Mn): Three-Dimensional (3-D) Antiferromagnetic
 Behavior of MnVTe2O8 with a Zigzag S = 2 Spin Chain.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1347
_journal_page_last               1353
_journal_paper_doi               10.1021/acs.inorgchem.5b02784
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'O8  V1  Ga1  Te2'
_chemical_formula_sum            'Ga O8 Te2 V'
_chemical_formula_weight         503.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.816(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9198(2)
_cell_length_b                   4.91690(10)
_cell_length_c                   16.4311(4)
_cell_measurement_reflns_used    1356
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      28.382
_cell_measurement_theta_min      2.485
_cell_volume                     638.42(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_laue_measured_fraction_full 1
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9891
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_min         2.485
_exptl_absorpt_coefficient_mu    14.649
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    5.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.789
_refine_diff_density_min         -1.05
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       0.00108(14)
_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   1.024
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                1356
_reflns_number_total             1597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02784_si_002.cif
_cod_data_source_block           GaVTe2O8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/usr/data/users/saulius/crontab/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4344687