A preparative strategy for supramolecular inclusion compounds by combination of dimer formation of isonicotinic acid and coordination bonding
Sekiya, Ryo; Nishikiori, Shin-ichi; Chemical Communications  (2001) 2612–; doi:10.1039/b108458e

data_7114817
_publ_section_title
;
 A preparative strategy for supramolecular inclusion compounds by
 combination of dimer formation of isonicotinic acid and coordination
 bonding
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2612
_journal_paper_doi               10.1039/b108458e
_journal_year                    2001
_chemical_formula_moiety         'C21 H15 N4 Ni O4 S2'
_chemical_formula_sum            'C21 H15 N4 Ni O4 S2'
_chemical_formula_weight         510.2
_chemical_name_systematic
;
catena-bis(N-isonicotinic acid)nickel(II)-bis(\m-isothiocyanato-N,N',S,S')
1/2(anthracene)
;
_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_date             2001-10-29T19:06:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.590(3)
_cell_angle_beta                 54.736(5)
_cell_angle_gamma                97.602(8)
_cell_formula_units_Z            2
_cell_length_a                   7.2337(7)
_cell_length_b                   11.0126(13)
_cell_length_c                   16.7266(16)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     1052.7(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4652
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8782
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_obs          0.0393
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.3314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1408
_refine_ls_wR_factor_obs         0.1151
_reflns_number_observed          3772
_reflns_number_total             4652
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b108458e.txt
_cod_data_source_block           anthraceneinclude
_cod_original_cell_volume        1052.74(19)
_cod_database_code               7114817