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_4111561
_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         'C22 H44 N2 O4'
_chemical_formula_sum            'C22 H44 N2 O4'
_chemical_formula_weight         400.59
_chemical_name_common            '8-4-8 dicarbamate'
_chemical_name_systematic        1,4-bis-(N-octyl-carbamoyloxy)-butane
_space_group_IT_number           2
_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             2004-07-20T12:14:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.744(8)
_cell_angle_beta                 90.752(8)
_cell_angle_gamma                112.698(7)
_cell_formula_units_Z            1
_cell_length_a                   5.005(3)
_cell_length_b                   5.366(3)
_cell_length_c                   23.115(14)
_cell_measurement_reflns_used    1026
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      3.54
_cell_volume                     571.0(6)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.1522
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4885
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.041(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1903
_refine_ls_R_factor_gt           0.0928
_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^)+(0.1150P)^2^+0.4589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2778
_reflns_number_gt                1075
_reflns_number_total             2308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0430282Bsi20041118_064543.cif
_cod_data_source_block           kk2220
_cod_database_code               4111561