#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/33/2013356.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013356
loop_
_publ_author_name
'Sarsfield, Mark J.'
'Sutton, Andrew D.'
'Livens, Francis R.'
'May, Iain'
'Taylor, Robin J.'
_publ_section_title
;
 Raman spectroscopy of silver pertechnetate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i45
_journal_page_last               i46
_journal_paper_doi               10.1107/S0108270103006486
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Ag Tc O4'
_chemical_formula_moiety         'Ag O4 Tc'
_chemical_formula_sum            'Ag O4 Tc'
_chemical_formula_weight         269.87
_chemical_name_systematic        ' ?'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3026(12)
_cell_length_b                   5.3026(12)
_cell_length_c                   11.810(5)
_cell_measurement_reflns_used    779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      6.45
_cell_volume                     332.07(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'DIAMOND (Brandenburg, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1395
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.890
_exptl_absorpt_correction_T_max  0.4379
_exptl_absorpt_correction_T_min  0.2424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker SHELXTL'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.454
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.454
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0391
_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/[σ²(Fo²)+(0.0288P)²+9.6708P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                200
_reflns_number_total             204
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1620.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_sg_symbol_H-M      'I 41/a'
_cod_database_code               2013356
_cod_database_fobs_code          2013356
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ag1 0.0000 0.2500 0.1250 0.0057(4) Uani d S 1 . . Ag
Tc1 0.5000 0.7500 0.1250 0.0040(4) Uani d S 1 . . Tc
O1 0.2663(9) 0.6176(9) 0.0427(4) 0.0034(8) Uiso d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Ag1 0.0053(4) 0.0053(4) 0.0063(6) 0.000 0.000 0.000 .
Tc1 0.0034(5) 0.0034(5) 0.0052(6) 0.000 0.000 0.000 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tc Tc -1.4390 0.7593 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ag1 O1 3 8_344 77.1(2) ?
O1 Ag1 O1 3 9_565 127.73(13) ?
O1 Ag1 O1 8_344 9_565 127.73(13) ?
O1 Ag1 O1 3 14_545 127.73(13) ?
O1 Ag1 O1 8_344 14_545 127.73(13) ?
O1 Ag1 O1 9_565 14_545 77.1(2) ?
O1 Ag1 O1 3 6_454 149.61(19) ?
O1 Ag1 O1 8_344 6_454 73.93(9) ?
O1 Ag1 O1 9_565 6_454 67.17(11) ?
O1 Ag1 O1 14_545 6_454 78.59(16) ?
O1 Ag1 O1 3 15 78.59(16) ?
O1 Ag1 O1 8_344 15 67.17(11) ?
O1 Ag1 O1 9_565 15 149.61(19) ?
O1 Ag1 O1 14_545 15 73.93(9) ?
O1 Ag1 O1 6_454 15 98.06(8) ?
O1 Ag1 O1 3 . 73.93(9) ?
O1 Ag1 O1 8_344 . 149.61(19) ?
O1 Ag1 O1 9_565 . 78.59(17) ?
O1 Ag1 O1 14_545 . 67.17(11) ?
O1 Ag1 O1 6_454 . 136.0(2) ?
O1 Ag1 O1 15 . 98.06(8) ?
O1 Ag1 O1 3 12_666 67.17(11) ?
O1 Ag1 O1 8_344 12_666 78.59(16) ?
O1 Ag1 O1 9_565 12_666 73.93(9) ?
O1 Ag1 O1 14_545 12_666 149.61(19) ?
O1 Ag1 O1 6_454 12_666 98.06(8) ?
O1 Ag1 O1 15 12_666 136.0(2) ?
O1 Ag1 O1 . 12_666 98.06(8) ?
O1 Tc1 O1 . 15_565 108.52(16) yes
O1 Tc1 O1 . 12_766 108.52(16) ?
O1 Tc1 O1 15_565 12_766 111.4(3) yes
O1 Tc1 O1 . 6_564 111.4(3) ?
O1 Tc1 O1 15_565 6_564 108.52(16) ?
O1 Tc1 O1 12_766 6_564 108.52(16) ?
Tc1 O1 Ag1 . 9_565 136.8(3) ?
Tc1 O1 Ag1 . . 119.1(2) ?
Ag1 O1 Ag1 9_565 . 101.41(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 O1 3 2.532(5) yes
Ag1 O1 8_344 2.532(5) ?
Ag1 O1 9_565 2.532(5) ?
Ag1 O1 14_545 2.532(5) ?
Ag1 O1 6_454 2.596(5) ?
Ag1 O1 15 2.596(5) yes
Ag1 O1 . 2.596(5) ?
Ag1 O1 12_666 2.596(5) ?
Tc1 O1 . 1.724(5) yes
Tc1 O1 15_565 1.724(5) ?
Tc1 O1 12_766 1.724(5) ?
Tc1 O1 6_564 1.724(5) ?
O1 Ag1 9_565 2.532(5) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Tc1 O1 Ag1 15_565 9_565 70.47(18)
O1 Tc1 O1 Ag1 12_766 9_565 -168.3(4)
O1 Tc1 O1 Ag1 6_564 9_565 -48.9(3)
O1 Tc1 O1 Ag1 15_565 . -86.7(4)
O1 Tc1 O1 Ag1 12_766 . 34.5(3)
O1 Tc1 O1 Ag1 6_564 . 153.9(3)
O1 Ag1 O1 Tc1 3 . 29.2(3)
O1 Ag1 O1 Tc1 8_344 . 11.4(5)
O1 Ag1 O1 Tc1 9_565 . 164.3(4)
O1 Ag1 O1 Tc1 14_545 . -115.09(18)
O1 Ag1 O1 Tc1 6_454 . -156.9(3)
O1 Ag1 O1 Tc1 15 . -46.4(3)
O1 Ag1 O1 Tc1 12_666 . 92.6(3)
O1 Ag1 O1 Ag1 3 9_565 -135.06(17)
O1 Ag1 O1 Ag1 8_344 9_565 -152.9(2)
O1 Ag1 O1 Ag1 9_565 9_565 0.0
O1 Ag1 O1 Ag1 14_545 9_565 80.6(2)
O1 Ag1 O1 Ag1 6_454 9_565 38.81(10)
O1 Ag1 O1 Ag1 15 9_565 149.34(18)
O1 Ag1 O1 Ag1 12_666 9_565 -71.71(6)
