Three New Organically Templated 1D, 2D, and 3D Vanadates: Synthesis, Crystal Structures, and Characterizations
Yan Xu; Guangpeng Zhou; Dunru Zhu; Inorganic Chemistry 47 (2008) 567–571; doi:10.1021/ic701725h

data_4304246
_publ_contact_author_address
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 College of Chemistry and Chemical Engineering
 Liaoning Normal University
 Dalian
 116029
 China
;
_publ_contact_author_email       yanxuweb@yahoo.com
_publ_contact_author_fax         86(411)82156858
_publ_contact_author_name        'Dr. Yan Xu'
_publ_contact_author_phone       86(411)82156498
_publ_section_title
;
Three New Organically Templated 1D, 2D, and 3D Vanadates: Synthesis,
Crystal Structures, and Characterizations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              567
_journal_page_last               571
_journal_paper_doi               10.1021/ic701725h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'H4.94 O3.97 V'
_chemical_formula_weight         119.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.4252(17)
_cell_length_b                   10.4252(17)
_cell_length_c                   10.4252(17)
_cell_measurement_reflns_used    1130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      3.38
_cell_volume                     1133.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3395
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1130
_diffrn_reflns_theta_full        24.85
_diffrn_reflns_theta_max         24.85
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_T_max  0.7342
_exptl_absorpt_correction_T_min  0.6933
_exptl_crystal_colour            Dark-green
_exptl_crystal_density_diffrn    2.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.0083(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         64
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+31.3752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                50
_reflns_number_total             64
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701725h-file002_3.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4304246