The Role of Stereoactive Lone Pairs in Templated Vanadium Tellurite Charge Density Matching
Kelvin B. Chang; Desmond J. Hubbard; Matthias Zeller; Joshua Schrier; Alexander J. Norquist; Inorganic Chemistry 49 (2010) 5167–5172; doi:10.1021/ic100297c

data_4315628
_publ_contact_author_address
; 
 Department of Chemistry
Haverford College
370 Lancaster Avenue
Haverford PA 19041 
;
_publ_contact_author_email       anorquis@haverford.edu
_publ_contact_author_fax         '610 896 4963'
_publ_contact_author_name        'Alexander J Norquist'
_publ_contact_author_phone       '610 896 2949'
_publ_section_title
;
 The Role of Stereoactive Lone Pairs in Templated Vanadium Tellurite
 Charge Density Matching
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5167
_journal_page_last               5172
_journal_paper_doi               10.1021/ic100297c
_journal_volume                  49
_journal_year                    2010
_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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-03-30
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                84.860(5)
_cell_angle_beta                 85.380(5)
_cell_angle_gamma                81.284(5)
_cell_formula_units_Z            1
_cell_length_a                   5.649(5)
_cell_length_b                   6.348(5)
_cell_length_c                   9.661(5)
_cell_measurement_temperature    100
_cell_volume                     340.3(4)
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device       'Nonius KappaCCD'
_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  0.019
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4064
_diffrn_reflns_theta_full        25.505
_diffrn_reflns_theta_max         31.487
_diffrn_reflns_theta_min         2.121
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.625
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.87
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0326
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.0006698
_refine_ls_shift/su_mean         0.0005365
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.49P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0491
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0475
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1900
_reflns_number_total             2050
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.53
_oxford_diffrn_Wilson_scale      1.21
_oxford_refine_ls_r_factor_ref   0.0214
_oxford_refine_ls_scale          0.7003(11)
_oxford_reflns_number_all        2045
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic100297c_si_001.cif
_cod_data_source_block           '[C~4~H~14~N~2~][V~2~Te~2~O~10~]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4315628