Synthesis and characterization of manganese and iron complexes supported by multidentate [N2P2] ligands
Chomitz, Wayne A.; Arnold, John; Dalton Transactions  (2009) 1714–1720; doi:10.1039/b821954k

data_7000676
_publ_section_title
;
 Synthesis and characterization of manganese and iron complexes
 supported by multidentate [N2P2] ligands
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1714
_journal_page_last               1720
_journal_paper_doi               10.1039/b821954k
_journal_year                    2009
_chemical_formula_moiety         'C44 H104 Mn2 N4 P4 Si2'
_chemical_formula_sum            'C44 H104 Mn2 N4 P4 Si2'
_chemical_formula_weight         979.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 107.880(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.385(5)
_cell_length_b                   10.9384(11)
_cell_length_c                   22.807(2)
_cell_measurement_reflns_used    3749
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      2.3
_cell_volume                     11725(2)
_computing_cell_refinement       'Bruker SAINT v7.07'
_computing_data_collection       'Bruker SMART v5.631'
_computing_data_reduction        'Bruker SAINT v7.07'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'w\ 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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36872
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade-like
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         11906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                7019
_reflns_number_total             11906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821954k.txt
_cod_data_source_block           wac6161x
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000676