On the Nature of Dendrimer Cross-Linking by Ring-Closing Metathesis
James B. Beil; N. Gabriel Lemcoff; Steven C. Zimmerman; Journal of the American Chemical Society 126 (2004) 13576–13577; doi:10.1021/ja045885j

data_4113084
_publ_section_title
;
 On the Nature of Dendrimer Cross-Linking by Ring-Closing Metathesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13576
_journal_page_last               13577
_journal_paper_doi               10.1021/ja045885j
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C34 H36 O8'
_chemical_formula_sum            'C34 H36 O8'
_chemical_formula_weight         572.63
_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
_audit_update_record
; 
2004-06-11   text and data added, jbb 
;
_cell_angle_alpha                95.851(4)
_cell_angle_beta                 94.257(4)
_cell_angle_gamma                103.649(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5570(17)
_cell_length_b                   13.017(3)
_cell_length_c                   14.182(3)
_cell_measurement_reflns_used    945
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.5
_cell_volume                     1519.2(6)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.10 (Bruker, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL V6.10 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.10 (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  p94za
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15944
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_time  364
_diffrn_standards_number         32
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9673
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       platy
_exptl_crystal_F_000             608
_exptl_crystal_id                p94za
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 1 -1) scattering planes 
roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2887
_reflns_number_total             5575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045885jsi20040709_072717.cif
_cod_data_source_block           p94za
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4113084