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_4072556
_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 H24 Cl2 Mn N4, C H2 Cl2'
_chemical_formula_sum            'C27 H26 Cl4 Mn N4'
_chemical_formula_weight         603.26
_chemical_name_systematic
; 
 dichloro(N,N'-di(quinoline-2-methylene)diiminocyclohexane)manganese(II) 
 dichloromethane 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELX97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.249(2)
_cell_length_b                   27.100(4)
_cell_length_c                   11.653(2)
_cell_measurement_reflns_used    33704
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.76
_cell_volume                     2781.3(10)
_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    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi & 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  0.0913
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33704
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.8295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9687
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0417P)^2^+0.6833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                6352
_reflns_number_total             9687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0608105si20061121_085220.cif
_cod_data_source_block           KYMn2
_cod_original_cell_volume        2781.3(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4072556