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_7125539
_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         'C26 H50 Cl2 N6 O4 Pd S4'
_chemical_formula_sum            'C26 H50 Cl2 N6 O4 Pd S4'
_chemical_formula_weight         816.26
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 95.31(4)
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_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
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_exptl_crystal_colour            orange
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_refine_ls_R_factor_gt           0.0515
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+2.5323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                2664
_reflns_number_total             3501
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_cod_data_source_file            b109486f.txt
_cod_data_source_block           PDSNUR
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
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
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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
2011-04-26 (2 times).

data item '_geom_torsion_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
2011-04-26 (23 times).

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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
2011-04-26.

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
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Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1782(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7125539