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_4330602
_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            'C144 H180 B4 Cu2 F16 N18 O39'
_chemical_formula_weight         3261.38
_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}copper(II)
monoaquotetra(N-methylpyrrolidone)copper(II) 
tetrafluoroborate
N-methylpyrrolidone clathrate hydrate
;
_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                84.788(4)
_cell_angle_beta                 80.734(4)
_cell_angle_gamma                80.361(4)
_cell_formula_units_Z            2
_cell_length_a                   18.1713(19)
_cell_length_b                   21.487(2)
_cell_length_c                   24.177(2)
_cell_measurement_temperature    150(2)
_cell_volume                     9165.3(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER X8 CCD area detector'
_diffrn_measurement_method       '\w, \p- scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            104252
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_correction_T_min  0.9508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       plate
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.104
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.749
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1768
_refine_ls_number_reflns         32232
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.751
_refine_ls_R_factor_all          0.2263
_refine_ls_R_factor_gt           0.1643
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4513
_refine_ls_wR_factor_ref         0.4894
_reflns_number_gt                18025
_reflns_number_total             32232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300940k_si_002_08.cif
_cod_data_source_block           c:'complex4'
_cod_original_cell_volume        9165.1(16)
_cod_database_code               4330602