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_7125463
_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            'C41 H28 O4'
_chemical_formula_weight         584.63
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 101.1200(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3590(10)
_cell_length_b                   19.181(2)
_cell_length_c                   10.6160(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3068.8(4)
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4368
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0176(50)
_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   0.924
_refine_ls_goodness_of_fit_obs   0.930
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2564
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.984
_refine_ls_restrained_S_obs      0.930
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_obs          0.0807
_refine_ls_shift/esd_max         -0.175
_refine_ls_shift/esd_mean        0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1775P)^2^+1.3609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2543
_refine_ls_wR_factor_obs         0.2289
_reflns_number_observed          2304
_reflns_number_total             2584
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904144c.txt
_cod_data_source_block           y6
_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^)+(0.1775P)^2^+1.3609P] 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^)+(0.1775P)^2^+1.3609P] 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_database_code               7125463