Hydrogen-bond networks in the binary complexes of trigonal molecules with 4,4′-bipyridine
Saha, Binoy K.; Bhattacharya, Suman; CrystEngComm 12 (2010) 2369–; doi:10.1039/b915005f

data_7211805
_publ_section_title
;
 Hydrogen-bond networks in the binary complexes of trigonal molecules with
 4,4&#x2032;-bipyridine
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2369
_journal_paper_doi               10.1039/b915005f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C21 H15 N3 O6, C10 H8 N2'
_chemical_formula_sum            'C31 H23 N5 O6'
_chemical_formula_weight         561.54
_chemical_name_common
'2,4,6-tris(4-hydroxyphenoxy)-1,3,5-triazine, 4,4'-bipyridine'
_chemical_name_systematic
;
2,4,6-tris(4-hydroxyphenoxy)-1,3,5-triazine, 4,4'-bipyridine
;
_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                74.530(5)
_cell_angle_beta                 81.411(5)
_cell_angle_gamma                64.073(4)
_cell_formula_units_Z            2
_cell_length_a                   9.534(2)
_cell_length_b                   10.294(3)
_cell_length_c                   15.627(5)
_cell_measurement_reflns_used    3037
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.36
_cell_volume                     1328.4(6)
_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, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10484
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker Nonius area detector scaling and absorption correction - V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0623P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3248
_reflns_number_total             5195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915005f.txt
_cod_data_source_block           an957
_cod_original_cell_volume        1328.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211805