Synthesis, structure and inclusion properties of 1,4,15,18-tetrahydro-1,4,15,18-tetraoxodibenzo[b,h]tetraphenylene†
Yang, Xiao-Ping; Du, Da-Ming; Li, Qi; Mak, Thomas C. W.; Wong, Henry N. C.; Chemical Communications  (1999) 1607–; doi:10.1039/a904144c

data_7125466
_publ_section_title
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 Synthesis, structure and inclusion properties of
 1,4,15,18-tetrahydro-1,4,15,18-tetraoxodibenzo[b,h]tetraphenylene&#x2020;
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_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1607
_journal_paper_doi               10.1039/a904144c
_journal_year                    1999
_chemical_formula_sum            'C38 H28 O4'
_chemical_formula_weight         548.60
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.498(3)
_cell_length_b                   9.646(2)
_cell_length_c                   14.687(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1459.5(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4024
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             576
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0304(145)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.112
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2398
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.232
_refine_ls_restrained_S_obs      1.139
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_obs          0.0806
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+0.2386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2696
_refine_ls_wR_factor_obs         0.2358
_reflns_number_observed          2113
_reflns_number_total             2415
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904144c.txt
_cod_data_source_block           y14
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+0.2386P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+0.2386P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        1459.6(5)
_cod_database_code               7125466