4-(4-Pyridyl)benzoic Acid (PybenH) Dimer: An Efficient and Reasonable Design for a Long Linear Bidentate Building Block Employed in Metal‒Organic Coordination Framework
Sekiya, Ryo; Nishikiori, Shin-ichi; Ogura, Katsuyuki; Chemistry Letters 35 (2006) 614–; doi:10.1246/cl.2006.614

data_8000120
_publ_section_title
;
 4-(4-Pyridyl)benzoic Acid (PybenH) Dimer: An Efficient and Reasonable
 Design for a Long Linear Bidentate Building Block Employed in
 Metal--Organic Coordination Framework
;
_journal_issue                   6
_journal_name_full               'Chemistry Letters'
_journal_page_first              614
_journal_paper_doi               10.1246/cl.2006.614
_journal_volume                  35
_journal_year                    2006
_chemical_formula_iupac          '[Ni (S C N)2 (C12 H9 N O2)2].(C10 H8)'
_chemical_formula_moiety         'C26 H18 N4 Ni O4 S2, C10 H8'
_chemical_formula_sum            'C36 H26 N4 Ni O4 S2'
_chemical_formula_weight         701.44
_chemical_name_systematic
;
catena-bis(N-4-(4-pyridyl)benzoic acid)nickel(II)
-bis(\m-thiocyanato-N,N',S,S').(naphthalene)
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-02-24T14:28:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.775(10)
_cell_angle_beta                 48.647(11)
_cell_angle_gamma                74.420(9)
_cell_formula_units_Z            2
_cell_length_a                   8.314(2)
_cell_length_b                   11.074(3)
_cell_length_c                   24.363(5)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      3.16
_cell_volume                     1564.3(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (L. J. Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'RIGAKU RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9038
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9038
_refine_ls_number_restraints     326
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                5577
_reflns_number_total             9038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-614sup1.cif
_cod_data_source_block           naphthalene
_cod_database_code               8000120