A Step beyond the Feltham-Enemark Notation: Spectroscopic and Correlated ab Initio Computational Support for an Antiferromagnetically Coupled M(II)-(NO)-Description of Tp*M(NO) (M = Co, Ni)
Neil C. Tomson; Mark R. Crimmin; Taras Petrenko; Lauren E. Rosebrugh; Stephen Sproules; W. Christopher Boyd; Robert G. Bergman; Serena DeBeer; F. Dean Toste; Karl Wieghardt; Journal of the American Chemical Society 133 (2011) 18785–18801; doi:10.1021/ja206042k

data_4107137
_publ_section_title
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 A Step beyond the Feltham-Enemark Notation: Spectroscopic and Correlated
 ab Initio Computational Support for an Antiferromagnetically Coupled
 M(II)-(NO)-Description of Tp*M(NO) (M = Co, Ni)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18785
_journal_page_last               18801
_journal_paper_doi               10.1021/ja206042k
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C15 H22 B Co N7 O'
_chemical_formula_weight         386.14
_chemical_name_common            Tp*CoNO
_chemical_name_systematic
;
 bergman04
;
_space_group.centring_type       P
_space_group_IT_number           26
_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                   13.0809(18)
_cell_length_b                   7.9962(11)
_cell_length_c                   17.398(2)
_cell_measurement_reflns_used    6039
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.34
_cell_volume                     1819.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and 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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_refln_scan_rate          20
_diffrn_refln_scan_width         0.5
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.8934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       plate
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.149
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.3189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                2756
_reflns_number_total             3424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206042k_si_001.cif
_cod_data_source_block           bergman04
_cod_depositor_comments
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The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
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_cod_database_code               4107137