Anion Induced Formation of Supramolecular Associations Involving Lone pair-π and Anion-π Interactions in Co(II) Malonate Complexes: Experimental Observations, Hirshfeld Surface Analyses and DFT Studies
Prankrishna Manna; Saikat Kumar Seth; Amrita Das; Joanna Hemming; Richard Prendergast; Madeleine Helliwell; Somnath Ray Choudhury; Antonio Frontera; Subrata Mukhopadhyay; Inorganic Chemistry 51 (2012) 3557–3571; doi:10.1021/ic202317f

data_4328639
_publ_contact_author
; 
    Subrata Mukhopadhyay 
;
_publ_section_title
;
 Anion Induced Formation of Supramolecular Associations Involving Lone
 pair-\p and Anion-\p Interactions in Co(II) Malonate Complexes:
 Experimental Observations, Hirshfeld Surface Analyses and DFT Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3557
_journal_page_last               3571
_journal_paper_doi               10.1021/ic202317f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C6 H8 Co O10, 4(C5 H7 N2), 2(N O3)'
_chemical_formula_sum            'C26 H36 Co N10 O16'
_chemical_formula_weight         803.58
_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
_audit_update_record
;
2011-10-30 # Formatted by publCIF
;
_cell_angle_alpha                89.405(4)
_cell_angle_beta                 85.886(3)
_cell_angle_gamma                77.797(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0790(13)
_cell_length_b                   10.7346(19)
_cell_length_c                   11.415(2)
_cell_measurement_reflns_used    823
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.63
_cell_volume                     845.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6739
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             417
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0393P)^2^+0.3608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                3098
_reflns_number_total             3397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202317f_si_001_1.cif
_cod_data_source_block           m10ba
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4328639