Structure of and Competitive Adsorption in Alkyl Dicarbamate Two-Dimensional Crystals
Kibum Kim; Katherine E. Plass; Adam J. Matzger; Journal of the American Chemical Society 127 (2005) 4879–4887; doi:10.1021/ja043028+

data_4111562
_publ_contact_author_address
;Adam J. Matzger
Assistant Professor of Chemistry & Macromolecular Science and Engineering
Department of Chemistry
930 N. University
University of Michigan
Ann Arbor, MI 48109-1055
;
_publ_contact_author_email       matzger@umich.edu
_publ_contact_author_fax         (734)-615-8553
_publ_contact_author_name        'Adam J. Matzger'
_publ_contact_author_phone       (734)-615-6627
_publ_section_title
;
 Structure of and Competitive Adsorption in Alkyl Dicarbamate
 Two-Dimensional Crystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4879
_journal_page_last               4887
_journal_paper_doi               10.1021/ja043028+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C23 H46 N2 O4'
_chemical_formula_sum            'C23 H46 N2 O4'
_chemical_formula_weight         414.62
_chemical_name_common            '8-5-8 dicarbamate'
_chemical_name_systematic        1,5-Bis-(N-octyl-carbamoyloxy)-pentane
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2004-07-20T14:37:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
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_cell_angle_beta                 88.068(14)
_cell_angle_gamma                83.793(14)
_cell_formula_units_Z            2
_cell_length_a                   5.048(4)
_cell_length_b                   10.359(9)
_cell_length_c                   23.59(2)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.99
_cell_volume                     1220.2(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.1495
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.028
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.2346
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_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_database_code               4111562