Polymerization and Copolymerization of Olefins and Acrylates by Bis(benzimidazole) Copper Catalysts
Stibrany, Robert T.; Schulz, Donald N.; Kacker, Smita; Patil, Abhimanyu O.; Baugh, Lisa S.; Rucker, Steven P.; Zushma, Stephen; Berluche, Enock; Sissano, Joseph A.; Macromolecules 36 (2003) 8584–; doi:10.1021/ma034548c

data_1507241
_publ_section_title
;
 Polymerization and Copolymerization of Olefins and Acrylates by
 Bis(benzimidazole) Copper Catalysts
;
_journal_issue                   23
_journal_name_full               Macromolecules
_journal_page_first              8584
_journal_paper_doi               10.1021/ma034548c
_journal_volume                  36
_journal_year                    2003
_chemical_formula_moiety         'C19 H20 Cl2 Cu N4 O'
_chemical_formula_sum            'C19 H20 Cl2 Cu N4 O'
_chemical_formula_weight         454.84
_chemical_melting_point          '262-263 ^o^C'
_chemical_name_common            5
_chemical_name_systematic
; 
[1,1'-bis(1-methylbenzimidazol-2-yl)
-1''-(methoxy)ethane]copper(II) dichloride 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0360(10)
_cell_length_b                   16.2580(10)
_cell_length_c                   17.0120(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      13.0
_cell_volume                     3882.1(4)
_computing_cell_refinement       'Enraf-Nonius SDP (1985)'
_computing_data_collection       'Enraf-Nonius SDP (1985)'
_computing_data_reduction        'CAD-4-PC (Enraf-Nonius, 1993)'
_computing_molecular_graphics
'ORTEPIII(Burnett & Johnson, 1996);ORTEP32(Farrugia, 1997)'
_computing_publication_material  'SHELXL-97-2 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'scintillation counter'
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3397
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.8155
_exptl_absorpt_correction_T_min  0.7183
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00086(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3396
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                2344
_reflns_number_total             3396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma034548csi20030904_010626.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1507241