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_4501174
_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         'C6 H16 N2 O10 Te2 V2'
_chemical_formula_sum            'C6 H16 N2 O10 Te2 V2'
_chemical_formula_weight         633.28
_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
_cell_angle_alpha                69.818(3)
_cell_angle_beta                 80.019(3)
_cell_angle_gamma                85.524(3)
_cell_formula_units_Z            1
_cell_length_a                   6.7486(17)
_cell_length_b                   7.1572(18)
_cell_length_c                   8.687(2)
_cell_measurement_reflns_used    1313
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.9794
_cell_measurement_theta_min      2.5291
_cell_volume                     387.79(16)
_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 0.996
_diffrn_measured_fraction_theta_max 0.895
_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  0.026
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7256
_diffrn_reflns_theta_full        26.605
_diffrn_reflns_theta_max         31.300
_diffrn_reflns_theta_min         2.529
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.942
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0047
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.0010391
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.59P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0455
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0429
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2115
_reflns_number_total             2279
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.51
_oxford_diffrn_Wilson_scale      1.81
_oxford_refine_ls_r_factor_ref   0.0192
_oxford_refine_ls_scale          0.7702(11)
_oxford_reflns_number_all        2274
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            cg2008232_si_002.cif
_cod_data_source_block           '[C~6~H~16~N~2~][V~2~Te~2~O~10~]_Cmp-1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        387.79(17)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4501174