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_7212724
_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 Cl Cu N9 O6 S2'
_chemical_formula_sum            'C29 H26 Cl Cu N9 O6 S2'
_chemical_formula_weight         759.70
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3369(7)
_cell_length_b                   13.5700(11)
_cell_length_c                   28.493(2)
_cell_measurement_reflns_used    5322
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.78
_cell_volume                     3223.5(4)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            24212
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker AXS Madison WA 2006'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6580
_refine_ls_number_restraints     314
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0771
_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^)+(0.0123P)^2^+21.5856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                5821
_reflns_number_total             6580
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c004478d.txt
_cod_data_source_block           jsc277
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7212724