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_4507746
_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         'C4 H14 N2 O10 Te2 V2'
_chemical_formula_sum            'C4 H14 N2 O10 Te2 V2'
_chemical_formula_weight         607.24
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 114.933(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.498(2)
_cell_length_b                   5.2071(10)
_cell_length_c                   11.411(2)
_cell_measurement_reflns_used    3788
_cell_measurement_temperature    100
_cell_measurement_theta_max      31
_cell_measurement_theta_min      4
_cell_volume                     673.4(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4078
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         31.128
_diffrn_reflns_theta_min         3.574
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.685
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0004381
_refine_ls_shift/su_mean         0.0000167
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 1.28P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0716
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0643
_reflns_limit_h_max              15
_reflns_limit_h_min              -17
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1807
_reflns_number_total             1951
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.47
_oxford_diffrn_Wilson_scale      3.60
_oxford_refine_ls_r_factor_ref   0.0273
_oxford_refine_ls_scale          0.4174(6)
_oxford_reflns_number_all        1947
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            cg400280x_si_002.cif
_cod_data_source_block           '[1,4-dabH~2~][V~2~Te~2~O~10~]_Cmp-1'
_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.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' 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               4507746