Coordination Polymers Utilizing N-Oxide Functionalized Host Ligands
James J. Henkelis; Sarah A. Barnett; Lindsay P. Harding; Michaele J. Hardie; Inorganic Chemistry 51 (2012) 10657–10674; doi:10.1021/ic300940k

data_4330600
_publ_section_title
;
 Coordination Polymers Utilizing N-Oxide Functionalized Host Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10657
_journal_page_last               10674
_journal_paper_doi               10.1021/ic300940k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C84 H66 B F4 N6 O24 Zn'
_chemical_formula_weight         1695.61
_chemical_name_systematic
;
bis{2,7,12-trimethoxy-3,8,13-tris(4-N-oxide-pyridyloxy)
-10,15-dihydro-5H-tribenzo[a,d,g]cyclononatriene}
zinc(II) tetrafluoroborate N-methylpyrrolidone 
clathrate
;
_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_method           SHELXL-97
_cell_angle_alpha                100.28(8)
_cell_angle_beta                 101.91(6)
_cell_angle_gamma                118.80(6)
_cell_formula_units_Z            1
_cell_length_a                   17.44(3)
_cell_length_b                   17.54(4)
_cell_length_c                   18.13(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4499(16)
_computing_cell_refinement       'CrystalClear-SM Expert (Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert(Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert(Rigaku, 2009)'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30886
_diffrn_reflns_theta_full        22.69
_diffrn_reflns_theta_max         22.69
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9825
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.626
_exptl_crystal_description       plate
_exptl_crystal_F_000             875
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         12825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                4800
_reflns_number_total             12825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300940k_si_002_06.cif
_cod_data_source_block           c:'complex2'
_cod_original_cell_volume        4499(15)
_cod_database_code               4330600