Ditopic azathioether macrocycles as hosts for transition metal saltsElectronic supplementary information (ESI) available: full experimental details. See http://www.rsc.org/suppdata/cc/b1/b109486f/
Love, Jason B.; Vere, Joanna M.; Glenny, Mark W.; Blake, Alexander J.; Schröder, Martin; Chemical Communications  (2001) 2678–; doi:10.1039/b109486f

data_7125541
_publ_section_title
;
 Ditopic azathioether macrocycles as hosts for transition metal
 saltsElectronic supplementary information (ESI) available: full
 experimental details. See http://www.rsc.org/suppdata/cc/b1/b109486f/
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2678
_journal_paper_doi               10.1039/b109486f
_journal_year                    2001
_chemical_formula_moiety         'C15 H24 Ag N3 O2 S3 +, N O3 -, C2 H3 N'
_chemical_formula_sum            'C17 H27 Ag N5 O5 S3'
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_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
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_symmetry_cell_setting           orthorhombic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   8.892(3)
_cell_length_c                   16.046(7)
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_computing_publication_material  'SHELXL-97; PLATON (Spek, 1999)'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
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_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  0.035
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_diffrn_reflns_theta_max         26.01
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_diffrn_standards_decay_%        'random variation +-4.6'
_diffrn_standards_interval_time  60
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_exptl_absorpt_coefficient_mu    1.094
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 1997b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.54
_refine_diff_density_rms         0.14
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4902
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+92.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.135
_refine_ls_wR_factor_ref         0.165
_reflns_number_gt                3688
_reflns_number_total             4902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109486f.txt
_cod_data_source_block           agbuns
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
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file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 

The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Yes' was changed to 'yes' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
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data item '_geom_bond_publ_flag' value 'Yes' was changed to 'yes' in
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/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
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data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_atom_sites_solution_hydrogens' value 'placed
geometrically' was changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               7125541