Pseudotetrahedral manganese complexes supported by the anionic tris(phosphino)borate ligand [PhBP(iPr)3].
Lu, Connie C.; Peters, Jonas C.; Inorganic chemistry 45 (2006) 8597–8607; doi:10.1021/ic060735q

data_4350367
_publ_section_title
;
 Pseudotetrahedral manganese complexes supported by the anionic
 tris(phosphino)borate ligand [PhBP(iPr)3].
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8597
_journal_page_last               8607
_journal_paper_doi               10.1021/ic060735q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C33 H59 B I Mn P3'
_chemical_formula_weight         741.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.780(1)
_cell_angle_beta                 89.920(1)
_cell_angle_gamma                82.662(1)
_cell_formula_units_Z            2
_cell_length_a                   9.5424(8)
_cell_length_b                   9.9006(8)
_cell_length_c                   19.668(2)
_cell_measurement_reflns_used    21436
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.255
_cell_measurement_theta_min      2.152
_cell_volume                     1842.9(3)
_computing_cell_refinement       'Bruker SMART 5.606'
_computing_data_collection       'Bruker SMART 5.054'
_computing_data_reduction        'Bruker SAINT 6.45'
_computing_structure_refinement  'Bruker SHELXTL 6.14'
_computing_structure_solution    'Bruker SHELXTL 6.14'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33155
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  'initial data recollected at end'
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         8473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                6869
_reflns_number_total             8473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060735qsi20060501_035824.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350367