Chiral anilines: development of C2-symmetric, late-transition metal catalysts for isoselective 2-butene polymerization
Cherian, Anna E.; Lobkovsky, Emil B.; Coates, Geoffrey W.; Chemical Communications (Cambridge, United Kingdom)  (2003) 2566–2567; doi:10.1039/b307659h

data_7113659
_publ_section_title
;
 Chiral anilines: development of C2-symmetric, late-transition metal
 catalysts for isoselective 2-butene polymerization
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   20
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2566
_journal_page_last               2567
_journal_paper_doi               10.1039/b307659h
_journal_year                    2003
_chemical_formula_moiety         'C58 H52 Br2 N2 Ni, (C4 H8 O)0.5'
_chemical_formula_sum            'C60 H56 Br2 N2 Ni O0.5'
_chemical_formula_weight         1027.73
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.863(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   26.236(3)
_cell_length_b                   15.3526(16)
_cell_length_c                   39.579(4)
_cell_measurement_temperature    173(2)
_cell_volume                     15706(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Bruker 1K CCD area detector'
_diffrn_measurement_method       '0.3 deg. 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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.1255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23732
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.8299
_exptl_absorpt_correction_T_min  0.5113
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             6338
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.141
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1663
_refine_ls_number_reflns         22121
_refine_ls_number_restraints     3457
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.443
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1112P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2151
_reflns_number_gt                14561
_reflns_number_total             22121
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104846
_cod_data_source_file            b307659h.txt
_cod_data_source_block           anna6
_cod_depositor_comments
;
 Changing the summary chemical formula to 'C60 H56 Br2 N2 Ni O0.5' and
 the moiety chemical formula to 'C58 H52 Br2 N2 Ni, (C4 H8 O)0.5'.

 Antanas Vaitkus,
 2018-08-15

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_cell_volume        15707(3)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        '(C58 H52 Br2 N2 Ni)6 * (C4 H8 O)3'
_cod_database_code               7113659