Transition metal induced derivatisations resulting in novel coordination behaviour of bis(oxamato) ligands
Rüffer, Tobias; Bräuer, Björn; Meva, François Eya'ane; Walfort, Bernhard; Dalton Transactions  (2008) 5089–5098; doi:10.1039/b804382e

data_7004215
_publ_section_title
;
 Transition metal induced derivatisations resulting in novel
 coordination behaviour of bis(oxamato) ligands
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              5089
_journal_page_last               5098
_journal_paper_doi               10.1039/b804382e
_journal_year                    2008
_chemical_formula_sum            'C48 H76 Cu N10 O12'
_chemical_formula_weight         1048.73
_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                63.886(9)
_cell_angle_beta                 88.994(7)
_cell_angle_gamma                78.688(7)
_cell_formula_units_Z            1
_cell_length_a                   9.5075(8)
_cell_length_b                   12.4277(11)
_cell_length_c                   12.7321(13)
_cell_measurement_reflns_used    7535
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.9981
_cell_measurement_theta_min      3.0949
_cell_volume                     1320.5(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, Siemens, Version 5.03)'
_computing_publication_material  'SHELXTL (Sheldrick, Siemens, Version 5.03)'
_computing_structure_refinement  'SHELXTL (Sheldrick, Siemens, Version 5.03)'
_computing_structure_solution    'SHELXTL (Sheldrick, Siemens, Version 5.03)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Gemini S'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13149
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  1.02296
_exptl_absorpt_correction_T_min  0.97414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            redbrown
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                4199
_reflns_number_total             5201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804382e.txt
_cod_data_source_block           bjoern5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004215