3-Picoline mediated self-assembly of M(II)-malonate complexes (M = Ni/Co/Mn/Mg/Zn/Cu) assisted by various weak forces involving lone pair-π, π-π, and anion···π-hole interactions.
Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Ballester, Pablo; Seth, Saikat Kumar; Ray Choudhury, Somnath; Frontera, Antonio; Mukhopadhyay, Subrata; The journal of physical chemistry. B 118 (2014) 14713–14726; doi:10.1021/jp510075m

data_1518379
_publ_section_title
;
 3-Picoline mediated self-assembly of M(II)-malonate complexes (M =
 Ni/Co/Mn/Mg/Zn/Cu) assisted by various weak forces involving lone
 pair-\p, \p-\p, and anion&#x00B7;&#x00B7;&#x00B7;\p-hole interactions.
;
_journal_issue                   50
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              14713
_journal_page_last               14726
_journal_paper_doi               10.1021/jp510075m
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'C6 H8 O10 Zn, 4(C6 H9 N2), 2(F6 P), 2(H2 O)'
_chemical_formula_sum            'C30 H48 F12 N8 O12 P2 Zn'
_chemical_formula_weight         1068.07
_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                86.113(4)
_cell_angle_beta                 75.849(5)
_cell_angle_gamma                76.450(4)
_cell_formula_units_Z            1
_cell_length_a                   7.2090(7)
_cell_length_b                   11.6545(11)
_cell_length_c                   14.1210(14)
_cell_measurement_reflns_used    7210
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      2.35
_cell_volume                     1118.32(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18357
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0865P)^2^+0.4176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                4887
_reflns_number_total             6186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp510075m_si_007.cif
_cod_data_source_block           mo_023rb311
_cod_depositor_comments
'Adding full bibliography for 1518378--1518383.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518379