Mechanism for the Formation of Substituted Manganese(V) Cyanidonitrido Complexes: Crystallographic and Kinetic Study of the Substitution Reactions of trans-[MnN(H2O)(CN)4]2- with Monodentate Pyridine and Bidentate Pyridine-Carboxylate Ligands
Hendrik J. van der Westhuizen; Reinout Meijboom; Marietjie Schutte; Andreas Roodt; Inorganic Chemistry 49 (2010) 9599–9608; doi:10.1021/ic101274q

data_4316818
_publ_section_title
;
 Mechanism for the Formation of Substituted Manganese(V) Cyanidonitrido
 Complexes: Crystallographic and Kinetic Study of the Substitution
 Reactions of trans-[MnN(H2O)(CN)4]2- with Monodentate Pyridine and
 Bidentate Pyridine-Carboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9599
_journal_page_last               9608
_journal_paper_doi               10.1021/ic101274q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'2(C24 H20 P), C10 H7 Mn N6, 0.5(C6 H7 N), H2 O'
_chemical_formula_sum            'C61 H52.5 Mn N6.5 O P2'
_chemical_formula_weight         1009.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                79.521(3)
_cell_angle_beta                 87.217(4)
_cell_angle_gamma                78.756(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2924(15)
_cell_length_b                   13.106(2)
_cell_length_c                   20.557(3)
_cell_measurement_reflns_used    982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.66
_cell_volume                     2674.1(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Brendt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15957
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      1.26
_exptl_crystal_density_method    'Flotation in benzene/diiodomethane'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1047
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                5042
_reflns_number_total             10424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101274q_si_002_2.cif
_cod_data_source_block           mn4pic
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C61 H52.50 Mn N6.50 O P2'
_cod_database_code               4316818