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_7212725
_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         '2(C30 H38 Cu N11 O6 S3), 2(N O3), (H2 O)'
_chemical_formula_sum            'C60 H78 Cu2 N24 O19 S6'
_chemical_formula_weight         1758.98
_chemical_name_systematic
;
?
;
_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                 103.849(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.4547(19)
_cell_length_b                   11.8188(7)
_cell_length_c                   25.088(2)
_cell_measurement_reflns_used    8431
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.56
_cell_volume                     7903.9(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69110
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44411
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.561
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         12017
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0996P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                6832
_reflns_number_total             12017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c004478d.txt
_cod_data_source_block           jsc78
_cod_original_cell_volume        7904.1(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7212725