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_7208502
_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_sum            'C60 H34 N4 O6'
_chemical_formula_weight         906.91
_chemical_name_common            uhouston01
_chemical_name_systematic
;
uhouston01
;
_space_group.centring_type       P
_space_group_IT_number           2
_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                96.374(9)
_cell_angle_beta                 97.194(9)
_cell_angle_gamma                94.166(8)
_cell_formula_units_Z            2
_cell_length_a                   7.4382(9)
_cell_length_b                   17.0249(19)
_cell_length_c                   20.224(2)
_cell_measurement_reflns_used    5922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.14
_cell_measurement_theta_min      3.22
_cell_volume                     2515.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2008
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'HELIOS multilayer mirrors'
_diffrn_radiation_source         'microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_refln_scan_rate          10
_diffrn_refln_scan_width         1.0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28025
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.08
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         8696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0799
_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^)+(0.1114P)^2^+1.5467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                5516
_reflns_number_total             8696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25485a.txt
_cod_data_source_block           uhouston01
_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_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208502