Self-assembled monolayers as two-dimensional crystals: relationship to three-dimensional crystals
Edwin C. Constable; Marc Häusler; B. A. Hermann; Catherine E. Housecroft; Markus Neuburger; Silvia Schaffner; Lukas J. Scherer; CrystEngComm 9 (2007) 176–; doi:10.1039/b616968f

data_7202617
_publ_section_title
;
 Self-assembled monolayers as two-dimensional crystals: relationship to
 three-dimensional crystals
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              176
_journal_paper_doi               10.1039/b616968f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C53 H85 N1 O6'
_chemical_formula_sum            'C53 H85 N O6'
_chemical_formula_weight         832.26
_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
_audit_creation_date             06-09-28
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                99.984(2)
_cell_angle_beta                 103.5202(19)
_cell_angle_gamma                101.540(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3597(4)
_cell_length_b                   15.6450(5)
_cell_length_c                   16.5620(7)
_cell_measurement_reflns_used    11180
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2487.96(17)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21917
_diffrn_reflns_theta_full        27.507
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.365
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.000343
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.53 1.75 1.03
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1172
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0761
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5886
_reflns_number_total             11397
_reflns_threshold_expression     I>1.2\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3332(9)
_oxford_structure_analysis_title '2071536 mh-29_173k'
_cod_data_source_file            b616968f.txt
_cod_data_source_block           mh-29
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2487.97(17)
_cod_original_formula_sum        'C53 H85 N1 O6'
_cod_database_code               7202617