Magnitudes of Electron-Withdrawing Effects of the Trifluoromethyl Ligand in Organometallic Complexes of Copper and Nickel
Kieltsch, Iris; Dubinina, Galyna G.; Hamacher, Claudia; Kaiser, André; Torres-Nieto, Jorge; Hutchison, John M.; Klein, Axel; Budnikova, Yulia; Vicic, David A.; Organometallics 29 (2010) 1451–; doi:10.1021/om901122z

data_4067774
_publ_section_title
;
 Magnitudes of Electron-Withdrawing Effects of the Trifluoromethyl Ligand
 in Organometallic Complexes of Copper and Nickel
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1451
_journal_paper_doi               10.1021/om901122z
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_sum            'C25 H28 F3 N3 Ni O2'
_chemical_formula_weight         518.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.455(6)
_cell_length_b                   10.986(7)
_cell_length_c                   23.714(15)
_cell_measurement_reflns_used    6591
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.418
_cell_measurement_theta_min      1.7175
_cell_volume                     2463(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.9210
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Rigaku
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0646
_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^)+(0.0791P)^2^+0.1412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                5791
_reflns_number_total             8498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901122z_si_002.cif
_cod_data_source_block           NiCF3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4067774