The First Organic-Templated Vanadyl(IV) Gallophosphates with Ambient 51V Hyperfine Structure, {V2Ga2O14} Cluster or Heterometal 12-Ring Channels
Li-Hsun Huang; Yi-Chun Lai; Hui-Chun Lai; Yun-Wei Chiang; Jin-Hua Huang; Sue-Lein Wang; Inorganic Chemistry 48 (2009) 11882–11888; doi:10.1021/ic901943e

data_4303928
_publ_section_title
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The First Organic-Templated Vanadyl(IV) Gallophosphates with Ambient 51V
Hyperfine Structure, {V2Ga2O14} Cluster or Heterometal 12-Ring Channels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11882
_journal_page_last               11888
_journal_paper_doi               10.1021/ic901943e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C9 H38 Ga2 N6 O21 P4 V2'
_chemical_formula_weight         931.65
_chemical_name_systematic
; 
 ? 
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.2510(10)
_cell_angle_beta                 92.5300(10)
_cell_angle_gamma                95.1060(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1754(4)
_cell_length_b                   10.7853(5)
_cell_length_c                   15.6519(7)
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     1538.39(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16361
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    2.622
_exptl_absorpt_correction_T_max  0.94274
_exptl_absorpt_correction_T_min  0.63256
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                6015
_reflns_number_total             7289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901943e_si_002_1.cif
_cod_data_source_block           VGaP1
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 
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_cod_database_code               4303928