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_7017635
_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
'C45 H63 N6 O3 Cu3 Cl2, Cl, 2(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C47 H71 Cl7 Cu3 N6 O5'
_chemical_formula_weight         1235.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.476(5)
_cell_length_b                   15.687(7)
_cell_length_c                   27.560(10)
_cell_measurement_reflns_used    1282
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.48
_cell_volume                     5826(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            63220
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.7654
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis Red, Version 1.171.33.48, Oxford Diffraction, 2009
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         13430
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                9325
_reflns_number_total             13430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt11286d.txt
_cod_data_source_block           Compound-(3)
_cod_database_code               7017635