Furanodendralenes.
Fallon, Thomas; Willis, Anthony C; Paddon-Row, Michael N; Sherburn, Michael S; The Journal of organic chemistry 79 (2014) 3185–3193; doi:10.1021/jo500458y

data_4029219
_publ_section_title
;
 Furanodendralenes.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3185
_journal_page_last               3193
_journal_paper_doi               10.1021/jo500458y
_journal_volume                  79
_journal_year                    2014
_chemical_compound_source        local
_chemical_formula_moiety         'C16 H16 N2 O5'
_chemical_formula_sum            'C16 H16 N2 O5'
_chemical_formula_weight         316.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             12-03-14
_audit_creation_method           CRYSTALS_ver_14.11
_audit_update_record
; 
2012-03-15 - Report on C16 H16 N2 O5
             by Anthony C. Willis 
             for Thomas Fallon and Mick Sherburn 
2012-03-15 - passes checkcif tests with minor warnings 
;
_cell_angle_alpha                90
_cell_angle_beta                 90.020(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.2762(3)
_cell_length_b                   23.8663(11)
_cell_length_c                   14.7994(7)
_cell_measurement_reflns_used    15593
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.6
_cell_volume                     2923.2(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;  
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997) 
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.116
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30968
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.605
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9467
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.0082249
_refine_ls_shift/su_mean         0.0014690
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 4.25P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1541
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1541
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2153
_reflns_number_total             5144
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.47
_oxford_diffrn_Wilson_scale      117.69
_oxford_refine_ls_r_factor_ref   0.2065
_oxford_refine_ls_scale          0.12213(6)
_oxford_reflns_number_all        5144
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '3071719 she1205a - scalepacked'
_cod_data_source_file            jo500458y_si_005.cif
_cod_data_source_block           she1205a
_cod_depositor_comments
;The following automatic conversions were performed:

'_symmetry_cell_setting'
 value 'Monoclinic' changed to 'monoclinic'
according
 to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary
 named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion
 script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius  Adding full
 bibliography for /tmp/tmp-cod-update-bibliographies-17276/cifs/4029219.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4029219
_iucr_refine_instruction_details_constraints
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 RIDE C ( 5,X'S) H ( 51,X'S) RIDE C ( 6,X'S) H ( 61,X'S) RIDE C ( 10,X'S) H (
 103,X'S) H ( 101,X'S) H ( 102,X'S) RIDE C ( 13,X'S) H ( 131,X'S) RIDE C (
 14,X'S) H ( 141,X'S) RIDE C ( 15,X'S) H ( 151,X'S) H ( 152,X'S) RIDE C (
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 104,X'S) H (1041,X'S) RIDE C ( 105,X'S) H (1051,X'S) RIDE C ( 106,X'S) H
 (1061,X'S) RIDE C ( 110,X'S) H (1103,X'S) H (1101,X'S) H (1102,X'S) RIDE C (
 113,X'S) H (1131,X'S) RIDE C ( 114,X'S) H (1141,X'S) RIDE C ( 115,X'S) H
 (1151,X'S) H (1152,X'S) RIDE C ( 116,X'S) H (1161,X'S) RIDE C ( 120,X'S) H
 (1203,X'S) H (1201,X'S) H (1202,X'S) RIDE C ( 123,X'S) H (1231,X'S) END
;
_iucr_refine_instruction_details_restraints
;NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE
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;