β-Oligofurans
Fallon, Thomas; Willis, Anthony C.; Rae, A. David; Paddon-Row, Michael N.; Sherburn, Michael S.; Chemical Science 3 (2012) 2133–; doi:10.1039/c2sc20130e

data_1515160
_publ_section_title
;
 \b-Oligofurans
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2133
_journal_paper_doi               10.1039/c2sc20130e
_journal_volume                  3
_journal_year                    2012
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C16 H8 O4 '
_chemical_formula_sum            'C16 H8 O4'
_chemical_formula_weight         264.236
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_audit_update_record
;
2010-04-07 - Report on C16 H8 O4
by A. David Rae
edited by Anthony C. Willis
for Thomas Fallon and Mick Sherburn
2010-04-08 - passes checkcif tests with warnings

2010-04-07 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   8.8594(3)
_cell_length_b                   8.8592(2)
_cell_length_c                   46.7607(14)
_cell_measurement_reflns_used    12599
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.546
_cell_volume                     3670.12(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'maXus(Mackay et al., 1999)'
_computing_structure_refinement  'RAELS06 (Rae, 2006) '
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.10947
_diffrn_orient_matrix_UB_12      -0.02070
_diffrn_orient_matrix_UB_13      -0.01813
_diffrn_orient_matrix_UB_21      -0.02612
_diffrn_orient_matrix_UB_22      0.10155
_diffrn_orient_matrix_UB_23      0.04180
_diffrn_orient_matrix_UB_31      0.00164
_diffrn_orient_matrix_UB_32      0.00848
_diffrn_orient_matrix_UB_33      -0.01957
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            22876
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         .396
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.10
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.89
_refine_ls_goodness_of_fit_gt    1.91
_refine_ls_goodness_of_fit_ref   1.91
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    69
_refine_ls_number_parameters     115
_refine_ls_number_reflns         995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          3.765
_refine_ls_shift/su_mean         0.874
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     ' w = 1 / ( \s^2^(Fo) + 0.00090 * Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.089
_refine_ls_wR_factor_gt          0.072
_refine_ls_wR_factor_ref         0.072
_reflns_d_resolution_high        0.65
_reflns_d_resolution_low         1.97
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              55
_reflns_limit_l_min              0
_reflns_number_gt                1060
_reflns_number_total             1648
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            c2sc20130e.txt
_cod_data_source_block           she0711_rae
_cod_depositor_comments
;
 Changing the _atom_type_symbol data item values to match the ones in
 related data items (e. g. _atom_site_type_symbol).

 Antanas Vaitkus,
 2017-01-06
;
_cod_original_cell_volume        3670.1(2)
_cod_original_sg_symbol_H-M      'A b a 2 '
_cod_original_formula_sum        'C16 H8 O4 '
_cod_database_code               1515160