Probing the reactivity of a 2,2′-bipyridyl-3,3′-bis-imine ligand by X-ray crystallography
Wang, Jian; Hayward, John J.; Gumbau-Brisa, Roger; Wallis, John D.; Stoeckli-Evans, Helen; Pilkington, Melanie; CrystEngComm 17 (2015) 1159–; doi:10.1039/C4CE01952K

data_7219043
_publ_section_title
;
 Probing the reactivity of a 2,2&#x2032;-bipyridyl-3,3&#x2032;-bis-imine
 ligand by X-ray crystallography
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1159
_journal_paper_doi               10.1039/C4CE01952K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C16 H13 N5'
_chemical_formula_weight         275.31
_chemical_name_systematic
; 
6-(2'-Pyridyl)-6,7-dihydro-5H-dipyrido[3,2-d:2',3'-f][1,3]diazepine
;
_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
_audit_update_record
;
2013-11-14 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                87.172(7)
_cell_angle_beta                 84.520(7)
_cell_angle_gamma                85.678(7)
_cell_formula_units_Z            4
_cell_length_a                   9.8020(15)
_cell_length_b                   11.0335(17)
_cell_length_c                   12.7221(15)
_cell_measurement_reflns_used    1673
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.70
_cell_volume                     1364.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14185
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0412P)^2^+0.3307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                3569
_reflns_number_total             6646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01952k2.cif
_cod_data_source_block           c:\docume~1\chp3wa~1\mydocu~1\brockp~2\jw07bjc
_cod_depositor_comments
'Adding full bibliography for 7219043--7219047.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219043