Steric-Induced Layer Flection in Templated Vanadium Tellurites
Chang, Kelvin B.; Smith, Matthew D.; Blau, Samuel M.; Glor, Ethan C.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.; Crystal Growth & Design 13 (2013) 2190–; doi:10.1021/cg400280x

data_4507747
_publ_section_title
;
 Steric-Induced Layer Flection in Templated Vanadium Tellurites
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2190
_journal_paper_doi               10.1021/cg400280x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C6 H18 N2 O10 Te2 V2'
_chemical_formula_sum            'C6 H18 N2 O10 Te2 V2'
_chemical_formula_weight         635.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.413(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.130(5)
_cell_length_b                   5.165(5)
_cell_length_c                   11.338(5)
_cell_measurement_reflns_used    1680
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.7290
_cell_measurement_theta_min      4.5774
_cell_volume                     768.2(9)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device       'Bruker AXS Smart Apex CCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.113
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7987
_diffrn_reflns_theta_full        28.554
_diffrn_reflns_theta_max         31.037
_diffrn_reflns_theta_min         1.552
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.989
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   APEX2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.58
_refine_diff_density_min         -3.10
_refine_ls_extinction_coef       28(4)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0191
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.0004971
_refine_ls_shift/su_mean         0.0000635
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ +15.58P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1556
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1236
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1669
_reflns_number_total             2268
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.07
_oxford_diffrn_Wilson_scale      5.34
_oxford_refine_ls_r_factor_ref   0.0566
_oxford_refine_ls_scale          0.449(2)
_oxford_reflns_number_all        2263
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            cg400280x_si_002.cif
_cod_data_source_block           '[1,6-dahH~2~][V~2~Te~2~O~10~]_Cmp-2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4507747