α,α′,α′′-Tris(hydroxyimino)-1,3,5-benzenetriacetonitrile: A three-fold symmetric, versatile and practical supramolecular building block
Aakeröy, Christer B.; Smith, Michelle M.; Desper, John; CrystEngComm 14 (2012) 71–; doi:10.1039/c1ce05919j

data_7207069
_publ_section_title
;
 \a,\a&#x2032;,\a&#x2032;&#x2032;-Tris(hydroxyimino)-1,3,5-benzenetriacetonitrile:
 A three-fold symmetric, versatile and practical supramolecular building
 block
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              71
_journal_paper_doi               10.1039/c1ce05919j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
;
(C12 H6 N6 O3)2 (C12 H12 N2)3 (C2 H3 N)2.25
;
_chemical_formula_sum            'C64.5 H54.75 N20.25 O6'
_chemical_formula_weight         1209.54
_chemical_name_common
'MS 9-37 1,3,5-tri(C(CN)=NOH)benzene, 1,4-di(4-pyridyl)ethane'
_chemical_name_systematic
;
MS 9-37 1,3,5-tri(C(CN)=NOH)benzene, 1,4-di(4-pyridyl)ethane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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-97
_cell_angle_alpha                88.010(10)
_cell_angle_beta                 82.742(10)
_cell_angle_gamma                70.891(10)
_cell_formula_units_Z            2
_cell_length_a                   11.310(2)
_cell_length_b                   17.162(3)
_cell_length_c                   17.335(3)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.37
_cell_volume                     3153.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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    0.0679
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69025
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1263
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.404
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         69025
_refine_ls_number_restraints     441
_refine_ls_restrained_S_all      1.433
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2419
_reflns_number_gt                47925
_reflns_number_total             69025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05919j.txt
_cod_data_source_block           ms0801m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3153.8(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C64.50 H54.75 N20.25 O6'
_cod_database_code               7207069