Insights into H-aggregates and CH⋯O hydrogen bond mediated self-assembly of pyromellitic bisimide
Jana, Poulami; Maity, Sibaprasad; Maity, Suman Kumar; Ghorai, Pradip Kumar; Haldar, Debasish; CrystEngComm 14 (2012) 6586–; doi:10.1039/c2ce25778e

data_7208753
_publ_section_title
;
 Insights into H-aggregates and CH&#x22EF;O hydrogen bond mediated
 self-assembly of pyromellitic bisimide
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6586
_journal_paper_doi               10.1039/c2ce25778e
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C30 H24 N2 O8'
_chemical_formula_sum            'C30 H24 N2 O8'
_chemical_formula_weight         540.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.237(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.218(4)
_cell_length_b                   5.8309(18)
_cell_length_c                   18.241(6)
_cell_measurement_reflns_used    2709
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.02
_cell_measurement_theta_min      2.35
_cell_volume                     1335.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12185
_diffrn_reflns_theta_full        21.23
_diffrn_reflns_theta_max         21.23
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0376P)^2^+0.5991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                1130
_reflns_number_total             1475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25778e.txt
_cod_data_source_block           jp-1
_cod_original_cell_volume        1335.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7208753