Electronic Structure of Four-CoordinateC3vNickel(II) Scorpionate Complexes: Investigation by High-Frequency and -Field Electron Paramagnetic Resonance and Electronic Absorption Spectroscopies
Desrochers, Patrick J.; Telser, Joshua; Zvyagin, S. A.; Ozarowski, Andrew; Krzystek, J.; Vicic, David A.; Inorganic Chemistry 45 (2006) 8930–8941; doi:10.1021/ic060843c

data_4332790
_publ_section_title
;
 Electronic Structure of Four-CoordinateC3vNickel(II) Scorpionate
 Complexes:&#x00A0; Investigation by High-Frequency and -Field Electron
 Paramagnetic Resonance and Electronic Absorption Spectroscopies
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8930
_journal_page_last               8941
_journal_paper_doi               10.1021/ic060843c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C15 H20 B Br N6 Ni'
_chemical_formula_weight         433.80
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 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                   13.209(2)
_cell_length_b                   8.0823(16)
_cell_length_c                   17.639(4)
_cell_measurement_reflns_used    2428
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.5111
_cell_measurement_theta_min      2.5199
_cell_volume                     1883.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku-AFC8-Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18648
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    3.161
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.042(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.4079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                3771
_reflns_number_total             4732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060843csup1.cif
_cod_data_source_block           Tp*NiBr
_cod_depositor_comments
;
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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pmc21
_cod_database_code               4332790