Influence of side-chains interactions on the self-assembly of discotic tricarboxyamides: A crystallographic insight
Paikar, Arpita; Pramanik, Apurba; HALDAR, DEBASISH; RSC Adv.  (2015) –; doi:10.1039/C5RA03864B

data_7220028
_publ_section_title
;
 Influence of side-chains interactions on the self-assembly of discotic
 tricarboxyamides: A crystallographic insight
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA03864B
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C21 H27 N3 O9'
_chemical_formula_sum            'C21 H27 N3 O9'
_chemical_formula_weight         465.46
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
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  Olex2 1.2-ac2
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2015-03-02 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   23.9467(16)
_cell_length_b                   23.9467(16)
_cell_length_c                   21.2999(10)
_cell_measurement_reflns_used    2145
_cell_measurement_temperature    100.00(10)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
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_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9912
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_diffrn_measurement_details
;
  1 omega   43.00  114.00   1.0000  220.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  178.0000  -60.0000 71

  2 omega   24.00  105.00   1.0000  220.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -19.0000  -90.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0205063000
_diffrn_orient_matrix_UB_12      -0.0338073000
_diffrn_orient_matrix_UB_13      -0.0028541000
_diffrn_orient_matrix_UB_21      0.0257441000
_diffrn_orient_matrix_UB_22      -0.0027021000
_diffrn_orient_matrix_UB_23      -0.0132535000
_diffrn_orient_matrix_UB_31      0.0093003000
_diffrn_orient_matrix_UB_32      -0.0043157000
_diffrn_orient_matrix_UB_33      0.0304076000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.104
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_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             4428
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.327
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         10912
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                5480
_reflns_number_total             10912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra03864b2.cif
_cod_data_source_block           btcbala
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_database_code               7220028
_chemical_oxdiff_formula         C21H27N3O9
_reflns_odcompleteness_completeness 86.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32