Role of noncovalent interactions in vanadium tellurite chain connectivities.
Nourmahnad, Anahita; Smith, Matthew D.; Zeller, Matthias; Ferrence, Gregory M.; Schrier, Joshua; Norquist, Alexander J.; Inorganic chemistry 54 (2015) 694–703; doi:10.1021/ic502753e

data_4342103
_publ_section_title
;
 Role of noncovalent interactions in vanadium tellurite chain
 connectivities.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              694
_journal_page_last               703
_journal_paper_doi               10.1021/ic502753e
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C5 H16 N2 O10 Te2 V2'
_chemical_formula_sum            'C5 H16 N2 O10 Te2 V2'
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_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                93.4986(16)
_cell_angle_beta                 93.7112(15)
_cell_angle_gamma                96.8662(15)
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_cell_length_b                   8.9255(4)
_cell_length_c                   11.4699(5)
_cell_measurement_reflns_used    9945
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_cell_measurement_theta_max      32
_cell_measurement_theta_min      3
_cell_volume                     763.99(6)
_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 0.995
_diffrn_measured_fraction_theta_max 0.943
_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
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29849
_diffrn_reflns_theta_full        28.493
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_diffrn_reflns_theta_min         2.304
_diffrn_standards_number         0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.141
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_refine_ls_extinction_coef       19.1(8)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0133
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_refine_ls_shift/su_mean         0.0001032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 1.23P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0382
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_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
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_reflns_limit_l_min              0
_reflns_number_gt                4932
_reflns_number_total             5016
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.45
_oxford_diffrn_Wilson_scale      10.95
_oxford_refine_ls_r_factor_ref   0.0126
_oxford_refine_ls_scale          0.4296(3)
_oxford_reflns_number_all        5004
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic502753e_si_002.cif
_cod_data_source_block           '[C~5~H~16~N~2~][V~2~Te~2~O~10~]_Cmp-2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/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/COD-crude-data--automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4342102--4342103.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4342103