Anion-binding mode in a sulfanylphenyl urea complex: solid state symmetry breaking and solution chelation
Russell, Jennifer M.; Parker, Andrew D. M.; Radosavljevic-Evans, Ivana; Howard, Judith A. K.; Steed, Jonathan W.; CrystEngComm 8 (2006) 119–; doi:10.1039/b516962c

data_7203234
_publ_section_title
;
 Anion-binding mode in a sulfanylphenyl urea complex: solid state
 symmetry breaking and solution chelation
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              119
_journal_paper_doi               10.1039/b516962c
_journal_volume                  8
_journal_year                    2006
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C28 H28 Ag1 N5 O5 S2 '
_chemical_formula_sum            'C28 H28 Ag N5 O5 S2'
_chemical_formula_weight         686.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-15-02
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2449(9)
_cell_length_b                   16.2679(8)
_cell_length_c                   18.9904(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5636.5(5)
_computing_cell_refinement
;
SAINT (Siemens ,1995)
;
_computing_data_collection
;
SMART (Siemens, 1993)
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_computing_data_reduction
;
SAINT (Siemens ,1995)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
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CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type
;
Bruker SMART
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        30.697
_diffrn_reflns_theta_max         31.976
_diffrn_reflns_theta_min         1.991
_diffrn_standards_decay_%        0.00
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_exptl_crystal_colour            ' colourless '
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_exptl_crystal_description       ' cuboid '
_exptl_crystal_F_000             2800
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_refine_diff_density_max         0.95
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
3.26 4.21 1.66
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0779
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0752
_reflns_limit_h_max              25
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                5834
_reflns_number_total             9324
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            b516962c.txt
_cod_data_source_block           agno3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        ' C28 H28 Ag1 N5 O5 S2 '
_cod_database_code               7203234