Robust recognition of malonate and 2-amino-4-picolinium in conjunction with M(ii) as a triad (M = Ni/Co/Mn): role of this highly stable hydrogen-bonded motif in driving supramolecular self-assembly
Choudhury, Somnath Ray; Dey, Biswajit; Das, Suranjana; Robertazzi, Arturo; Jana, Atish Dipankar; Chen, Chih-Yuan; Lee, Hon Man; Gamez, Patrick; Mukhopadhyay, Subrata; Dalton Transactions  (2009) 7617–7624; doi:10.1039/b905127a

data_7002285
_publ_section_title
;
 Robust recognition of malonate and 2-amino-4-picolinium in conjunction
 with M(ii) as a triad (M = Ni/Co/Mn): role of this highly stable
 hydrogen-bonded motif in driving supramolecular self-assembly
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7617
_journal_page_last               7624
_journal_paper_doi               10.1039/b905127a
_journal_year                    2009
_chemical_formula_moiety         'C6 H8 Ni O10, 2(C6 H9 N2), 4(H2 O)'
_chemical_formula_sum            'C18 H34 N4 Ni O14'
_chemical_formula_weight         589.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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                94.6690(10)
_cell_angle_beta                 92.1650(10)
_cell_angle_gamma                111.4180(10)
_cell_formula_units_Z            1
_cell_length_a                   7.4284(2)
_cell_length_b                   8.9640(2)
_cell_length_c                   10.5124(2)
_cell_measurement_temperature    150(2)
_cell_volume                     647.78(3)
_computing_cell_refinement       'SAINT v6.280a (Bruker, 2004)'
_computing_data_collection       'APEX2 v1.0-22 (Bruker, 2004)'
_computing_data_reduction        'SAINT v6.280a (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1'
_computing_publication_material  'SHELXTL 5.1'
_computing_structure_refinement  'SHELXTL 5.1'
_computing_structure_solution    'SHELXTL 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9820
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.95
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7903
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            parallelepipe
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.053(3)
_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   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.2662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                3133
_reflns_number_total             3285
_reflns_threshold_expression     I>2\s
_cod_data_source_file            b905127a.txt
_cod_data_source_block           h2
_cod_database_code               7002285