Structural, spectroscopic and magnetic properties of M[R2P(E)NP(E)R'2]2 complexes, M = Co, Mn, E = S, Se and R, R' = Ph or iPr. Covalency of M-S bonds from experimental data and theoretical calculations.
Maganas, Dimitrios; Staniland, Sarah S.; Grigoropoulos, Alexios; White, Fraser; Parsons, Simon; Robertson, Neil; Kyritsis, Panayotis; Pneumatikakis, Georgios; Dalton transactions (Cambridge, England : 2003)  (2006) 2301–2315; doi:10.1039/b517938f

data_7007129
_publ_section_title
;
 Structural, spectroscopic and magnetic properties of
 M[R2P(E)NP(E)R'2]2 complexes, M = Co, Mn, E = S, Se and R, R' = Ph or
 iPr. Covalency of M-S bonds from experimental data and theoretical
 calculations.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2301
_journal_page_last               2315
_journal_paper_doi               10.1039/b517938f
_journal_year                    2006
_chemical_formula_moiety         'C48 H40 Mn N2 P4 Se4'
_chemical_formula_sum            'C48 H40 Mn N2 P4 Se4'
_chemical_formula_weight         1139.48
_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                65.773(2)
_cell_angle_beta                 82.480(2)
_cell_angle_gamma                70.427(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7120(4)
_cell_length_b                   13.8534(4)
_cell_length_c                   14.1994(4)
_cell_measurement_reflns_used    6696
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     2317.53(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  'PLATON, XCIF, ENCIFER'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       '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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41532
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2004/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         12970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+20.3487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                10646
_reflns_number_total             12970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517938f.txt
_cod_data_source_block           sspk07
_cod_database_code               7007129