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_7203233
_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_formula_sum            'C28 H28 Ag B F4 N4 O2 S2'
_chemical_formula_weight         711.34
_chemical_name_common            AgBF4rev2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.812(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.309(3)
_cell_length_b                   16.716(3)
_cell_length_c                   18.722(3)
_cell_measurement_temperature    120(2)
_cell_volume                     5727.1(17)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'XSeed interface to POVRay'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w/2\q
_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  0.1762
_diffrn_reflns_av_sigmaI/netI    0.1467
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32555
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.7718
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.778
_refine_diff_density_min         -3.652
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         9849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.2219
_refine_ls_R_factor_gt           0.1685
_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/[\s^2^(Fo^2^)+(0.0903P)^2^+402.8168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3604
_refine_ls_wR_factor_ref         0.3801
_reflns_number_gt                6288
_reflns_number_total             9849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516962c.txt
_cod_data_source_block           AGBF4REV2.CIF
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7203233