AgI/VV Heterobimetallic Frameworks Generated from Novel-Type {Ag(VO~2~F~2~)~2~(triazole)~4~} Secondary Building Blocks: A New Aspect in the Design of SVOF Hybrids
Ganna A. Senchyk; Valeriy O. Bukhan'ko; Andrey B. Lysenko; Harald Krautscheid; Eduard B. Rusanov; Alexandr N. Chernega; Miroslaw Karbowiak; Konstantin V. Domasevitch; Inorganic Chemistry 51 (2012) 8025–8033; doi:10.1021/ic3000894

data_4329795
_publ_contact_author
;
        Andrey B. Lysenko
        Inorganic Chemistry Department
        Kiev Shevchenko University
        Volodimirska Str. 64
        01033 Kiev
        Ukraine
;
_publ_contact_author_email       ab_lysenko@univ.kiev.ua
_publ_contact_author_fax         +380(44)239-3306
_publ_section_title
;
 AgI/VV Heterobimetallic Frameworks Generated from Novel-Type
 {Ag(VO~2~F~2~)~2~(triazole)~4~} Secondary Building Blocks: A New Aspect
 in the Design of SVOF Hybrids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8025
_journal_page_last               8033
_journal_paper_doi               10.1021/ic3000894
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '2(C14 H18 Ag F2 N6 O2 V), H2 O'
_chemical_formula_sum            'C28 H38 Ag2 F4 N12 O5 V2'
_chemical_formula_weight         1016.32
_chemical_name_systematic
;
Silver(I) Dioxodifluorovanadate(V) Complex with
1,3-bis(1,2,4-triazol-4-yl)adamantane, Semihydrate
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      6.88
_cell_volume                     855.96(15)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Stoe Imaging plate diffraction system'
_diffrn_measurement_method       '\f oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8114
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         6.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_T_max  0.7011
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   numerical
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'X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_description       prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0290P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                2943
_reflns_number_total             3890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3000894_si_002_3.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        855.96(14)
_cod_database_code               4329795