Di- and oligo-nuclear nickel complexes with oxalic amidinato bridging ligands: syntheses, structures and catalytic reactions
Döhler, Thomas; Görls, Helmar; Walther, Dirk; Chemical Communications  (2000) 945–; doi:10.1039/b000791i

data_7110872
_publ_section_title
;
 Di- and oligo-nuclear nickel complexes with oxalic amidinato bridging
 ligands: syntheses, structures and catalytic reactions
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              945
_journal_paper_doi               10.1039/b000791i
_journal_year                    2000
_chemical_formula_sum            'C44 H50 N4 Ni2 O4'
_chemical_formula_weight         816.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.278(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.696(2)
_cell_length_b                   8.873(1)
_cell_length_c                   36.989(4)
_cell_measurement_temperature    183(2)
_cell_volume                     4123.5(9)
_computing_cell_refinement       DENZO
_computing_data_collection       DENZO
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       phi-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  0.0897
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            4609
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.959
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_hydrogen_treatment    rigid-group
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_obs          0.0805
_refine_ls_shift/esd_max         0.025
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1326P)^2^+15.6052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2709
_refine_ls_wR_factor_obs         0.2307
_reflns_number_observed          2607
_reflns_number_total             3331
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000791isup1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1326P)^2^+15.6052P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1326P)^2^+15.6052P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110872