Packing Directed Beneficial Role of 3-D Rigid Alicyclic Arms on Templated Molecular Aggregation Problem
Kumar, Sunil; Singh, Punita; Srivastava, Ritu; Ghosh, Subrata; RSC Adv.  (2015) –; doi:10.1039/C5RA08231E

data_7220976
_publ_section_title
;
 Packing Directed Beneficial Role of 3-D Rigid Alicyclic Arms on Templated
 Molecular Aggregation Problem
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA08231E
_journal_year                    2015
_chemical_formula_moiety         'C29 H23 N O4'
_chemical_formula_sum            'C29 H23 N O4'
_chemical_formula_weight         449.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-20
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.296(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.1736(9)
_cell_length_b                   9.5651(2)
_cell_length_c                   8.0016(3)
_cell_measurement_reflns_used    2989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.4540
_cell_measurement_theta_min      4.2530
_cell_volume                     2385.30(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_molecular_graphics
;
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
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9850
_diffrn_measured_fraction_theta_max 0.9850
_diffrn_measurement_details
;
  1 omega  -51.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       25.4437  -57.0000 -150.0000 115

  2 omega  -46.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       25.4437  -57.0000  120.0000 110

  3 omega  121.00  150.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       66.7219  111.0000 -180.0000 29

  4 omega   -4.00   72.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       66.7219  -30.0000  120.0000 76

  5 omega  -17.00   91.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       66.7219  -30.0000   30.0000 108

  6 omega   75.00  151.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       66.7219  178.0000   60.0000 76

  7 omega  119.00  150.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       66.7219  111.0000  120.0000 31

  8 omega  105.00  178.00   1.0000   57.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000   30.0000 73

  9 omega   29.00   97.00   1.0000   57.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -43.0000    0.0000 68

 10 omega   23.00   83.00   1.0000   57.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000   60.0000 60

 11 omega   26.00  155.00   1.0000   57.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   11.0000  -90.0000 129

 12 omega   26.00  113.00   1.0000   57.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -30.0000 87

 13 omega   45.00  131.00   1.0000   57.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000  -60.0000 86

 14 omega   53.00   81.00   1.0000   57.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000  120.0000 28

 15 omega   32.00   89.00   1.0000   57.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000  -90.0000 57
;
_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      0.0486462000
_diffrn_orient_matrix_UB_12      -0.0099357000
_diffrn_orient_matrix_UB_13      -0.0278616000
_diffrn_orient_matrix_UB_21      0.0082870000
_diffrn_orient_matrix_UB_22      0.0031353000
_diffrn_orient_matrix_UB_23      0.1905554000
_diffrn_orient_matrix_UB_31      -0.0028329000
_diffrn_orient_matrix_UB_32      -0.1606673000
_diffrn_orient_matrix_UB_33      0.0054463000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7164
_diffrn_reflns_theta_full        66.77
_diffrn_reflns_theta_max         66.77
_diffrn_reflns_theta_min         4.26
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellowish
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.3017
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.0558
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1210P)^2^+0.4589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                3275
_reflns_number_total             4175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra08231e2.cif
_cod_data_source_block           bcnrb_rt_cu
_cod_original_cell_volume        2385.28(12)
_cod_database_code               7220976
_chemical_oxdiff_formula         'C116 H92 N4 O16 '
_reflns_odcompleteness_completeness 98.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97