Crystallographic evidence of theoretically novel anion‒π interactions
Hélène Casellas; Chiara Massera; Francesco Buda; Patrick Gamez; Jan Reedijk; New Journal of Chemistry 30 (2006) 1561–; doi:10.1039/b608172j

data_7052356
_publ_section_title
;
 Crystallographic evidence of theoretically novel anion--\p
 interactions
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1561
_journal_paper_doi               10.1039/b608172j
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C98 H102 Cu4 N48 O36'
_chemical_formula_weight         2782.44
_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                88.648(3)
_cell_angle_beta                 76.965(3)
_cell_angle_gamma                69.770(3)
_cell_formula_units_Z            1
_cell_length_a                   13.170(2)
_cell_length_b                   14.881(3)
_cell_length_c                   16.134(3)
_cell_measurement_reflns_used    9310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.46
_cell_volume                     2885.4(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Bruker AXS Smart 1000'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27369
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.756691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS (1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1430
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         10087
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                5612
_reflns_number_total             10087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608172j.txt
_cod_data_source_block           hc213
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052356