Coordination Framework Hosts Consisting of 4-Pyridyl-Substituted Carboxylic Acid (PCA) Dimers and 1D Chains of Ni2+and SCN-: A Rational Structural Extension toward Coordination Framework Hosts with Large Rectangular Cavities
Sekiya, Ryo; Nishikiori, Shin-ichi; Ogura, Katsuyuki; Inorganic Chemistry 45 (2006) 9233–9244; doi:10.1021/ic0605367

data_4332574
_publ_section_title
;
 Coordination Framework Hosts Consisting of 4-Pyridyl-Substituted
 Carboxylic Acid (PCA) Dimers and 1D Chains of Ni2+and SCN-:&#x00A0; A
 Rational Structural Extension toward Coordination Framework Hosts with
 Large Rectangular Cavities
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9233
_journal_page_last               9244
_journal_paper_doi               10.1021/ic0605367
_journal_volume                  45
_journal_year                    2006
_chemical_formula_iupac          '[Ni (S C N)2 (C8 H7 N O2)2]. 0.5(C18 H12)'
_chemical_formula_moiety         'C18 H14 N4 Ni O4 S2, C9 H6'
_chemical_formula_sum            'C27 H20 N4 Ni O4 S2'
_chemical_formula_weight         587.3
_chemical_name_systematic
;
 catena-bis(N-3-(4-pyridyl)propenoic acid)nickel(II)
-bis(\m-thiocyanato-N,N',S,S').1/2(benz[a]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_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             2006-03-18T20:48:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.132(3)
_cell_angle_beta                 35.560(4)
_cell_angle_gamma                90.949(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7107(8)
_cell_length_b                   10.9816(10)
_cell_length_c                   20.6459(15)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      1.71
_cell_volume                     1269.2(2)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_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  0.0615
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9476
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.7932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi ,1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.672
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6827
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                4388
_reflns_number_total             6827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0605367sup2.cif
_cod_data_source_block           benza(acrylH)
_cod_database_code               4332574