Synthesis and Structural Characterization of 0D Vanadium Borophosphate [Co(en)3]2[V3P3BO19][H2PO4].4H2O and 1D Vanadium Oxides [Co(en)3][V3O9].H2O and [Co(dien)2][V3O9].H2O Templated by Cobalt Complexes: Cooperative Organization of the Complexes and the Inorganic Networks
Yu Wang; Jihong Yu; Qinhe Pan; Yu Du; Yongchun Zou; Ruren Xu; Inorganic Chemistry 43 (2004) 559–565; doi:10.1021/ic034241u

data_4310391
_publ_contact_author
;
YU, Jihong
State Key Lab of Inorganic Synthesis and Preparative Chemistry
College of Chemistry
Jilin University
Changchun 130023
P. R. China
;
_publ_contact_author_email       jihong@mail.jlu.edu.cn
_publ_contact_author_fax         '86 431 5671974'
_publ_contact_author_phone       '86 431 8499161'
_publ_section_title
;
 Synthesis and Structural Characterization of 0D Vanadium Borophosphate
 [Co(en)3]2[V3P3BO19][H2PO4].4H2O and 1D Vanadium Oxides
 [Co(en)3][V3O9].H2O and [Co(dien)2][V3O9].H2O Templated by Cobalt
 Complexes: Cooperative Organization of the Complexes and the Inorganic
 Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              559
_journal_page_last               565
_journal_paper_doi               10.1021/ic034241u
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C8 H30 Co N6 O10 P0 V3'
_chemical_formula_weight         582.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 103.1340(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1663(10)
_cell_length_b                   8.7028(3)
_cell_length_c                   13.9773(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1915.05(15)
_computing_cell_refinement       'Image Plate'
_computing_data_collection       'Image Plate'
_computing_data_reduction        'Image Plate'
_computing_molecular_graphics    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.1837
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7674
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    2.332
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0166P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                2099
_reflns_number_total             4151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034241usi20030624_044711.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_database_code               4310391