Beyond Charge Density Matching: The Role of C‒H···O Interactions in the Formation of Templated Vanadium Tellurites
Smith, Matthew D.; Blau, Samuel M.; Chang, Kelvin B.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.; Crystal Growth & Design 11 (2011) 4213–; doi:10.1021/cg2008232

data_4501175
_publ_section_title
;
 Beyond Charge Density Matching: The Role of C--H&#x00B7;&#x00B7;&#x00B7;O
 Interactions in the Formation of Templated Vanadium Tellurites
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4213
_journal_paper_doi               10.1021/cg2008232
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C5 H14 N2 O10 Te2 V2'
_chemical_formula_sum            'C5 H14 N2 O10 Te2 V2'
_chemical_formula_weight         619.26
_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                 125.4851(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.356(3)
_cell_length_b                   7.0591(12)
_cell_length_c                   13.582(2)
_cell_measurement_reflns_used    5767
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.1751
_cell_measurement_theta_min      2.5845
_cell_volume                     1511.1(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 0.997
_diffrn_measured_fraction_theta_max 0.941
_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  0.020
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12688
_diffrn_reflns_theta_full        29.443
_diffrn_reflns_theta_max         31.323
_diffrn_reflns_theta_min         3.033
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.069
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.9(6)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0927
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.0011671
_refine_ls_shift/su_mean         4.8559933
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 5.71P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0416
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0407
_reflns_limit_h_max              22
_reflns_limit_h_min              -28
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2274
_reflns_number_total             2326
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.80
_oxford_diffrn_Wilson_scale      27.80
_oxford_refine_ls_r_factor_ref   0.0161
_oxford_refine_ls_scale          0.19537(8)
_oxford_reflns_number_all        2321
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            cg2008232_si_002.cif
_cod_data_source_block           '[C~5~H~14~N~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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4501175