Critical role of weak [C‒H⋯O] hydrogen bonds in the assembly of benzo[1,2-d:4,5-d′]bisoxazole cruciforms into supramolecular sheets
Lim, Jaebum; Osowska, Karolina; Armitage, Jacob A.; Martin, Benjamin R.; Miljanić, Ognjen Š.; CrystEngComm 14 (2012) 6152–; doi:10.1039/c2ce25485a

data_7208500
_publ_section_title
;
 Critical role of weak [C--H&#x22EF;O] hydrogen bonds in the assembly of
 benzo[1,2-d:4,5-d&#x2032;]bisoxazole cruciforms into supramolecular
 sheets
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6152
_journal_paper_doi               10.1039/c2ce25485a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C36 H28 N2 O10, 2 (C2 H3 N)'
_chemical_formula_sum            'C40 H34 N4 O10'
_chemical_formula_weight         730.71
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.088(2)
_cell_angle_beta                 98.465(2)
_cell_angle_gamma                92.660(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5375(11)
_cell_length_b                   8.5549(12)
_cell_length_c                   14.7035(21)
_cell_measurement_reflns_used    1455
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.43
_cell_volume                     917.6(2)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4097
_diffrn_reflns_theta_full        23.54
_diffrn_reflns_theta_max         23.54
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9981
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT v7.12A'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.369
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.6643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                1515
_reflns_number_total             2699
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            c2ce25485a.txt
_cod_data_source_block           k1215
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208500