Nickelacycles with anionic C‒N‒N' terdentate α-diimine based ligands. Reaction with ethylene
Rosa M. Ceder; Guillermo Muller; Matías Ordinas; Mercè Font-Bardia; Xavier Solans; Dalton Trans.  (2003) 3052–3059; doi:10.1039/b302375c

data_7012892
_publ_section_title
;
 Nickelacycles with anionic C--N--N' terdentate \a-diimine based
 ligands. Reaction with ethylene
;
_journal_issue                   15
_journal_name_full               'Dalton Trans.'
_journal_page_first              3052
_journal_page_last               3059
_journal_paper_doi               10.1039/b302375c
_journal_year                    2003
_chemical_formula_sum            'C26 H29 B Cl F4 N3 Ni'
_chemical_formula_weight         564.49
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.743(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.959(2)
_cell_length_b                   7.832(6)
_cell_length_c                   34.913(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2704(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.356
_diffrn_measured_fraction_theta_max 0.356
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.1312
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3031
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.863
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                1477
_reflns_number_total             2981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302375c.txt
_cod_data_source_block           guibc3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.0000P] 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^)+(0.0358P)^2^+0.0000P] 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      'P 21/n'
_cod_database_code               7012892