Iron and Cobalt Complexes of 2,3,7,8-Tetrahydroacridine-4,5(1H,6H)-diimine Sterically Modulated by Substituted Aryl Rings for the Selective Oligomerization to Polymerization of Ethylene
Appukuttan, Vinu Krishnan; Liu, Yinshan; Son, Bong Chul; Ha, Chang-Sik; Suh, Hongsuk; Kim, Il; Organometallics 30 (2011) 2285–; doi:10.1021/om2000629

data_4064351
_publ_section_title
;
 Iron and Cobalt Complexes of
 2,3,7,8-Tetrahydroacridine-4,5(1H,6H)-diimine Sterically Modulated by
 Substituted Aryl Rings for the Selective Oligomerization to
 Polymerization of Ethylene
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2285
_journal_paper_doi               10.1021/om2000629
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C37 H44 Cl2 Fe N3'
_chemical_formula_sum            'C37 H44 Cl2 Fe N3'
_chemical_formula_weight         657.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.338(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0949(15)
_cell_length_b                   27.699(4)
_cell_length_c                   13.596(2)
_cell_measurement_reflns_used    3978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.36
_cell_volume                     3419.3(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25091
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.119
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0767
_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^)+(0.1056P)^2^+2.7510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2328
_reflns_number_gt                4782
_reflns_number_total             8429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2000629_si_002.cif
_cod_data_source_block           feiprvm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3419.3(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4064351