Proficiency of the electron-deficient 1,3,5-triazine ring to generate anion‒π and lone pair‒π interactions
Costa, José Sánchez; Castro, Adriana Gonzalez; Pievo, Roberta; Roubeau, Olivier; Modec, Barbara; Kozlevčar, Bojan; Teat, Simon J.; Gamez, Patrick; Reedijk, Jan; CrystEngComm 12 (2010) 3057–; doi:10.1039/c004478d

data_7212723
_publ_section_title
;
 Proficiency of the electron-deficient 1,3,5-triazine ring to generate
 anion--\p and lone pair--\p interactions
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3057
_journal_paper_doi               10.1039/c004478d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C29 H26 Br2 Cl Cu N7 S2'
_chemical_formula_sum            'C29 H26 Br2 Cl Cu N7 S2'
_chemical_formula_weight         795.50
_chemical_name_systematic
;
?
;
_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                94.36(3)
_cell_angle_beta                 102.67(3)
_cell_angle_gamma                95.74(3)
_cell_formula_units_Z            2
_cell_length_a                   11.469(2)
_cell_length_b                   11.969(2)
_cell_length_c                   13.097(3)
_cell_measurement_reflns_used    32554
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.998
_cell_volume                     1736.4(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       CCD
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13493
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0508P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                4664
_reflns_number_total             6984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c004478d.txt
_cod_data_source_block           test2
_cod_original_cell_volume        1736.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212723