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_7004210
_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            'C50 H78 N4 Ni O8'
_chemical_formula_weight         921.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 94.174(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.751(9)
_cell_length_b                   17.612(8)
_cell_length_c                   14.656(6)
_cell_measurement_reflns_used    2928
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.34
_cell_volume                     5085(4)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart CCD 1k'
_diffrn_measurement_method       'omega 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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13492
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.87937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+12.7204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                2850
_reflns_number_total             4462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804382e.txt
_cod_data_source_block           bbj5
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7004210