Experimental Observation of Supramolecular Carbonyl-π/π-π/π-carbonyl and Carbonyl-π/π-π/π-anion Assemblies Supported by Theoretical Studies
Choudhury, Somnath Ray; Gamez, Patrick; Robertazzi, Arturo; Chen, Chih-Yuan; Lee, Hon Man; Mukhopadhyay, Subrata; Crystal Growth & Design 8 (2008) 3773–; doi:10.1021/cg800403p

data_4503761
_publ_section_title
;
 Experimental Observation of Supramolecular Carbonyl-\p/\p-\p/\p-carbonyl
 and Carbonyl-\p/\p-\p/\p-anion Assemblies Supported by Theoretical
 Studies
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3773
_journal_paper_doi               10.1021/cg800403p
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C16 H22 Cu N4 O10'
_chemical_formula_weight         493.92
_space_group_IT_number           2
_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                96.301(2)
_cell_angle_beta                 108.469(2)
_cell_angle_gamma                104.092(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9946(7)
_cell_length_b                   7.8872(9)
_cell_length_c                   9.5558(10)
_cell_measurement_temperature    150(2)
_cell_volume                     474.86(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5100
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.7425
_exptl_absorpt_correction_T_min  0.5812
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             255
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.080(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0326P)^2^+0.2599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                2333
_reflns_number_total             2391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800403p_si_003.cif
_cod_data_source_block           Complex_2
_cod_database_code               4503761