An evaluation of the relationship between two- and three-dimensional packing in self-organised monolayers and bulk crystals of amphiphilic 2,2′:6′,2″-terpyridines
Edwin C. Constable; H.-J. Güntherodt; Catherine E. Housecroft; Leo Merz; Markus Neuburger; Silvia Schaffner; Yaqiu Tao; New Journal of Chemistry 30 (2006) 1470–; doi:10.1039/b608136c

data_7052353
_publ_section_title
;
 An evaluation of the relationship between two- and three-dimensional
 packing in self-organised monolayers and bulk crystals of amphiphilic
 2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridines
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1470
_journal_paper_doi               10.1039/b608136c
_journal_volume                  30
_journal_year                    2006
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C39 H51 N3 O1 '
_chemical_formula_sum            'C39 H51 N3 O'
_chemical_formula_weight         577.85
_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             04-09-29
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                98.7916(11)
_cell_angle_beta                 93.2600(14)
_cell_angle_gamma                107.2415(13)
_cell_formula_units_Z            2
_cell_length_a                   6.45410(10)
_cell_length_b                   10.0694(2)
_cell_length_c                   26.7131(6)
_cell_measurement_reflns_used    7635
_cell_measurement_temperature    123
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1628.93(6)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_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  0.02
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15143
_diffrn_reflns_theta_full        27.848
_diffrn_reflns_theta_max         27.848
_diffrn_reflns_theta_min         3.105
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_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, 1996)
;
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       130(10)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.1594
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000581
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^
Method = SHELXL 97 (Sheldrick, 1997)
W = 1. / [Sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ]
P(i) are:
0.100E-01 0.00 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0369
_refine_ls_wR_factor_gt          0.0360
_refine_ls_wR_factor_ref         0.0360
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                3956
_reflns_number_total             7732
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            b608136c.txt
_cod_data_source_block           yTao_c18PhTpy
_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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C39 H51 N3 O1 '
_cod_database_code               7052353