Synthesis of ligands containing N-oxide donor atoms and their assembly into metallosupramolecular structures.
Bullock, Samantha J.; Harding, Lindsay P.; Moore, Michelle P.; Mills, Andrew; Piela, Sean A. F.; Rice, Craig R.; Towns-Andrews, Liz; Whitehead, Martina; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5805–5811; doi:10.1039/c3dt00090g

data_7022556
_publ_section_title
;
 Synthesis of ligands containing N-oxide donor atoms and their assembly
 into metallosupramolecular structures.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5805
_journal_page_last               5811
_journal_paper_doi               10.1039/c3dt00090g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C55.38 H37.83 Cl4.6 Cu2 N11.08 O20.16 S4'
_chemical_formula_weight         1599.26
_chemical_name_systematic
;
?
;
_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                95.609(2)
_cell_angle_beta                 94.864(2)
_cell_angle_gamma                90.453(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0799(12)
_cell_length_b                   14.7340(15)
_cell_length_c                   17.2067(17)
_cell_measurement_reflns_used    4466
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.332
_cell_measurement_theta_min      2.332
_cell_volume                     3036.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52841
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.8955
_exptl_absorpt_correction_T_min  0.4299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1618.7
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         14250
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0488P)^2^+7.7009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                11126
_reflns_number_total             14250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00090g.txt
_cod_data_source_block           cu2lph2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C55.38 H37.83 Cl4.60 Cu2 N11.08 O20.16 S4'
_cod_database_code               7022556