Resorcinarene bis-crown silver complexes and their application as antibacterial Langmuir-Blodgett films.
Helttunen, Kaisa; Moridi, Negar; Shahgaldian, Patrick; Nissinen, Maija; Organic & biomolecular chemistry 10 (2012) 2019–2025; doi:10.1039/c2ob06920b

data_7152234
_publ_section_title
;
 Resorcinarene bis-crown silver complexes and their application as
 antibacterial Langmuir-Blodgett films.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2019
_journal_page_last               2025
_journal_paper_doi               10.1039/c2ob06920b
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C66 H100 Ag2 F12 O16 P2'
_chemical_formula_weight         1655.14
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6967(5)
_cell_length_b                   21.0360(7)
_cell_length_c                   23.8819(9)
_cell_measurement_reflns_used    4840
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.98
_cell_measurement_theta_min      3.67
_cell_volume                     7383.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12333
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    5.472
_exptl_absorpt_correction_T_max  0.7349
_exptl_absorpt_correction_T_min  0.4074
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Denzo (Otwinowski, Majewski, Borek & Minor, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+11.9564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                4840
_reflns_number_total             6524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob06920b.txt
_cod_data_source_block           C3Ag2
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7152234