Metal-induced gelation in dipyridyl ureas
Byrne, Peter; Lloyd, Gareth O.; Applegarth, Lucas; Anderson, Kirsty M.; Clarke, Nigel; Steed, Jonathan W.; New Journal of Chemistry 34 (2010) 2261–; doi:10.1039/c0nj00278j

data_7053602
_publ_section_title
;
 Metal-induced gelation in dipyridyl ureas
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2261
_journal_paper_doi               10.1039/c0nj00278j
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C34 H40 Ag2 Cl6 N16 O10'
_chemical_formula_weight         1261.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.794(8)
_cell_angle_beta                 84.557(8)
_cell_angle_gamma                87.260(7)
_cell_formula_units_Z            1
_cell_length_a                   5.5449(16)
_cell_length_b                   13.819(4)
_cell_length_c                   15.927(5)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.830
_cell_measurement_theta_min      2.576
_cell_volume                     1210.6(6)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    Xseed
_computing_publication_material  Xseed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  Smart-6K
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21797
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         1.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.8027
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needles'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.447
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         8123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0648P)^2^+0.7129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                5974
_reflns_number_total             8123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00278j.txt
_cod_data_source_block           z:\xraydata\peter\08srv0~2\work\xm
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053602