Secondary Alkene Insertion and Precision Chain-Walking: A New Route to Semicrystalline "Polyethylene" from α-Olefins by Combining Two Rare Catalytic Events.
Vaidya, Tulaza; Klimovica, Kristine; LaPointe, Anne M.; Keresztes, Ivan; Lobkovsky, Emil B.; Daugulis, Olafs; Coates, Geoffrey W.; Journal of the American Chemical Society 136 (2014) 7213–7216; doi:10.1021/ja502130w

data_4121790
_publ_section_title
;
 Secondary Alkene Insertion and Precision Chain-Walking: A New Route to
 Semicrystalline &quot;Polyethylene&quot; from \a-Olefins by Combining Two
 Rare Catalytic Events.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7213
_journal_page_last               7216
_journal_paper_doi               10.1021/ja502130w
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C48 H24 Br2 F12 N2 Ni, C H2 Cl2'
_chemical_formula_sum            'C49 H26 Br2 Cl2 F12 N2 Ni'
_chemical_formula_weight         1160.15
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                86.209(2)
_cell_angle_beta                 85.802(2)
_cell_angle_gamma                85.610(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5011(6)
_cell_length_b                   17.3566(8)
_cell_length_c                   22.7205(10)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.33
_cell_volume                     4501.7(4)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48806
_diffrn_reflns_theta_full        24.48
_diffrn_reflns_theta_max         24.48
_diffrn_reflns_theta_min         0.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.4452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1275
_refine_ls_number_reflns         14169
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                9236
_reflns_number_total             14169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja502130w_si_003.cif
_cod_data_source_block           tv4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121789--4121790.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4121790