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_4342102
_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         'C6 H19 N3 O11 Te2 V2'
_chemical_formula_sum            'C6 H19 N3 O11 Te2 V2'
_chemical_formula_weight         666.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 107.141(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.42(3)
_cell_length_b                   5.759(8)
_cell_length_c                   12.008(16)
_cell_measurement_reflns_used    4586
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.9087
_cell_measurement_theta_min      3.3541
_cell_volume                     1680(4)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 v2009.7-0 (Bruker, 2009)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.940
_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  0.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2558
_diffrn_reflns_theta_full        28.368
_diffrn_reflns_theta_max         31.174
_diffrn_reflns_theta_min         3.354
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.575
_exptl_absorpt_correction_T_max  0.746244
_exptl_absorpt_correction_T_min  0.474279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.30
_refine_ls_extinction_coef       3.6(18)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0296
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0008248
_refine_ls_shift/su_mean         0.0705087
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.00P)^2^ +98.61P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1093
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.0973
_reflns_limit_h_max              34
_reflns_limit_h_min              -35
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2317
_reflns_number_total             2558
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.89
_oxford_diffrn_Wilson_scale      25.02
_oxford_refine_ls_r_factor_ref   0.0414
_oxford_refine_ls_scale          0.2047(2)
_oxford_reflns_number_all        2553
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic502753e_si_002.cif
_cod_data_source_block           '[C~6~H~17~N~3~][V~2~Te~2~O~10~].H~2~O_Cmp-1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 1 2/c 1 '
_cod_database_code               4342102