Crystal structure of 2,2':6',2''-terpyridine 1,1''-dioxide 1,2,4,5- tetracyanobenzene, C~15~H~11~N~3~O~2~ · C~6~H~4~(CN)~4~
McKay, S. E.; Wheeler, K. A.; Holthouse, B.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 91–92; doi:

data_8101935
_publ_section_title
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Crystal structure of 2,2':6',2''-terpyridine 1,1''-dioxide 1,2,4,5-
tetracyanobenzene, C~15~H~11~N~3~O~2~ &#x00B7; C~6~H~4~(CN)~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              91
_journal_page_last               92
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C15 H11 N3 O2, C10 H2 N4'
_chemical_formula_sum            'C25 H13 N7 O2'
_chemical_formula_weight         443.42
_chemical_name_systematic
; 
 2,2':6',2"-terpyridine 1,1"-dioxide 1,2,4,5-tetracyanobenzene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.289(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.404(3)
_cell_length_b                   6.4871(11)
_cell_length_c                   13.4873(18)
_cell_measurement_reflns_used    443
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      49.327
_cell_measurement_theta_min      5.234
_cell_volume                     2027.3(5)
_computing_cell_refinement       'Rigaku Crystal Clear  v1.3 (Rigaku, 2004)'
_computing_data_collection       'Rigaku Crystal Clear  v1.3 (Rigaku, 2004)'
_computing_data_reduction        'Rigaku Crystal Clear  v1.3 (Rigaku, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'X-SEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku R-Axis Spider'
_diffrn_measurement_method       omega/phi
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6967
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+1.1092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                1657
_reflns_number_total             1819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1731.cff
_cod_data_source_block           struct
_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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8101935