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_7125465
_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            'C34 H20 O6'
_chemical_formula_weight         524.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                98.648(10)
_cell_angle_beta                 101.230(13)
_cell_angle_gamma                101.230(13)
_cell_formula_units_Z            2
_cell_length_a                   9.345(2)
_cell_length_b                   10.121(3)
_cell_length_c                   14.498(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1293.7(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3480
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0518(84)
_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   1.269
_refine_ls_goodness_of_fit_obs   1.314
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_restrained_S_obs      1.314
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_obs          0.0687
_refine_ls_shift/esd_max         -0.241
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2020
_refine_ls_wR_factor_obs         0.1858
_reflns_number_observed          2906
_reflns_number_total             3480
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904144c.txt
_cod_data_source_block           y13
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1293.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7125465