Trinuclear Cu(ii) complexes of a chiral N(6)O(3) amine.
Kobyłka, Michał J; Janczak, Jan; Lis, Tadeusz; Kowalik-Jankowska, Teresa; Kłak, Julia; Pietruszka, Marta; Lisowski, Jerzy; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1503–1511; doi:10.1039/c1dt11286d

data_7017634
_publ_section_title
;
 Trinuclear Cu(ii) complexes of a chiral N(6)O(3) amine.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1503
_journal_page_last               1511
_journal_paper_doi               10.1039/c1dt11286d
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_moiety
'2(C45 H66 N6 O3), 0.33(C3 H12 O3), 9(C H4 O)'
_chemical_formula_sum            'C100 H172 N12 O16'
_chemical_formula_weight         1798.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.439(3)
_cell_length_b                   15.439(3)
_cell_length_c                   37.996(7)
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      4.84
_cell_volume                     7843(3)
_computing_cell_refinement
;
CrysAlis Red, Version 1.171.33.48, Oxford Diffraction, 2009
;
_computing_data_collection
;
CrysAlis CCD, Version 1.171.33.48, Oxford Diffraction, 2009
;
_computing_data_reduction
;
CrysAlis Red, Version 1.171.33.48, Oxford Diffraction, 2009
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'KUMA KM-4 with CCD detector'
_diffrn_measurement_method       \w-scan
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            11959
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.84
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis CCD, Version 1.171.33.48, Oxford Diffraction, 2009
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      1.14
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8674
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                5581
_reflns_number_total             8674
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt11286d.txt
_cod_data_source_block           ligand
_cod_original_cell_volume        7843(4)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7017634