N-heteroquinones: quadruple weak hydrogen bonds and n-channel transistors.
Tang, Qin; Liang, Zhixiong; Liu, Jing; Xu, Jianbin; Miao, Qian; Chemical communications (Cambridge, England) 46 (2010) 2977–2979; doi:10.1039/c001215g

data_7105484
_publ_section_title
;
 N-heteroquinones: quadruple weak hydrogen bonds and n-channel
 transistors.
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2977
_journal_page_last               2979
_journal_paper_doi               10.1039/c001215g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C18 H8 N4 O2'
_chemical_formula_weight         312.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.332(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8926(2)
_cell_length_b                   9.0707(4)
_cell_length_c                   18.4339(10)
_cell_measurement_reflns_used    71
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      45
_cell_volume                     650.34(6)
_computing_cell_refinement       'BRUKER APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'BRUKER APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3495
_diffrn_reflns_theta_full        67.12
_diffrn_reflns_theta_max         67.12
_diffrn_reflns_theta_min         4.80
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.3044
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+0.0314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                896
_reflns_number_total             1088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001215g.txt
_cod_data_source_block           TAPQ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7105484