Manganese(II) Complexes in Ethene Polymerization
Yliheikkilä, Katariina; Axenov, Kirill; Räisänen, Minna T.; Klinga, Martti; Lankinen, Mikko P.; Kettunen, Mika; Leskelä, Markku; Repo, Timo; Organometallics 26 (2007) 980–; doi:10.1021/om0608105

data_4072555
_publ_section_title
;
 Manganese(II) Complexes in Ethene Polymerization
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              980
_journal_paper_doi               10.1021/om0608105
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C26 H22 Cl2 Mn N4, 3(C H2 Cl2)'
_chemical_formula_sum            'C29 H28 Cl8 Mn N4'
_chemical_formula_weight         771.09
_chemical_name_systematic
; 
 dichloro(N,N'-(6,6'-Dimethylbiphenyl-2,2'-diyl)bis((2-pyridyl)methyl)diimine) 
 manganese(II) tris(dichloromethane) solvate  
;
_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           SHELX97
_cell_angle_alpha                84.13(1)
_cell_angle_beta                 77.98(1)
_cell_angle_gamma                85.77(1)
_cell_formula_units_Z            2
_cell_length_a                   9.767(1)
_cell_length_b                   12.913(1)
_cell_length_c                   13.741(1)
_cell_measurement_reflns_used    17521
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.70
_cell_volume                     1683.7(3)
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'omega- and phi-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  0.0955
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17521
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.8169
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.488
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.488
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0948
_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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                3905
_reflns_number_total             6177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0608105si20061121_085220.cif
_cod_data_source_block           kymn4
_cod_original_cell_volume        1683.7(2)
_cod_database_code               4072555