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_7004212
_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            'C50.25 H78.5 Cl0.5 N4 Ni O8'
_chemical_formula_weight         943.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.768(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5924(12)
_cell_length_b                   14.7415(14)
_cell_length_c                   28.920(3)
_cell_measurement_reflns_used    9087
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.33
_cell_volume                     5305.7(9)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  Shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58021
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.62733
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         10318
_refine_ls_number_restraints     937
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1684P)^2^+0.9336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2570
_reflns_number_gt                7114
_reflns_number_total             10318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804382e.txt
_cod_data_source_block           bb15xpr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5305.8(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C50.25 H78.50 Cl0.50 N4 Ni O8'
_cod_database_code               7004212