Oxidation of the Tris(carbene)borate Complex PhB(MeIm)3MnI(CO)3 to MnIV[PhB(MeIm)3]2(OTf)2
Adam P. Forshaw; Ranko P. Bontchev; Jeremy M. Smith; Inorganic Chemistry 46 (2007) 3792–3794; doi:10.1021/ic070187w

data_4308183
_publ_section_title
;
Oxidation of the Tris(carbene)borate Complex PhB(MeIm)3MnI(CO)3 to
MnIV[PhB(MeIm)3]2(OTf)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3792
_journal_page_last               3794
_journal_paper_doi               10.1021/ic070187w
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum
'C8.44 H8.89 B0.44 F1.33 Mn0.22 N2.67 O1.33 S0.44'
_chemical_formula_weight         225.67
_chemical_name_systematic
;
 Bis(phenyltris(1-methyl-imidazol-2-ylidene)borato)maganese(iv) triflate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2bc'
_symmetry_space_group_name_H-M   'P 1 1 21/b'
_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                 90.000(4)
_cell_angle_gamma                64.280(2)
_cell_formula_units_Z            9
_cell_length_a                   12.8947(5)
_cell_length_b                   13.5128(5)
_cell_length_c                   13.9914(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2196.38(15)
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27746
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0050(9)
_refine_ls_extinction_expression fc^*^=kfc[1+0.001xfc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0704p)^2^+2.7008p] where p=(fo^2^+2fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                3046
_reflns_number_total             3247
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ic070187w-file004.cif
_cod_data_source_block           b
_cod_depositor_comments
;
 Changing the capitalization of '_atom_type_symbol' data item
 values and the values of related data items (e. g. _atom_site_type_symbol).
 Updating the _chemical_formula_sum data item value.

 Antanas Vaitkus,
 2017-01-04

The following automatic conversions were performed:
'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_adp_type' value 'uani' changed to 'Uani'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_atom_site_refinement_flags' value 's' changed to 'S' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_refinement_flags' value 'r' changed to 'R'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2196.38(14)
_cod_original_sg_symbol_H-M      'P 1 21/n 1'
_cod_original_formula_sum
'c8.44 h8.89 b0.44 f1.33 mn0.22 n2.67 o1.33 s0.44'
_cod_database_code               4308183