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_4332576
_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 (C14 H11 N O2)2]3/2.(C18 H12)'
_chemical_formula_moiety         'C45 H33 N6 Ni1.50 O6 S3, C18 H12'
_chemical_formula_sum            'C63 H45 N6 Ni1.5 O6 S3'
_chemical_formula_weight         1166.3
_chemical_name_systematic
;
catena-bis(N-trans-4-(2-(4-pyridyl)ethenyl)benzoic acid)nickel(II)
-bis(`m-thiocyanato-N,N',S,S')3/2.(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             2006-03-18T21:40:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                120.456(3)
_cell_angle_beta                 37.4460(10)
_cell_angle_gamma                134.530(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9741(4)
_cell_length_b                   16.7648(4)
_cell_length_c                   33.6402(9)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      1.00
_cell_volume                     2664.8(3)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0461
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            23311
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.8416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         15107
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0701P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                9608
_reflns_number_total             15107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0605367sup4.cif
_cod_data_source_block           benza(pppeH)
_cod_original_formula_sum        'C63 H45 N6 Ni1.50 O6 S3'
_cod_database_code               4332576