Ultra-high molecular weight elastomeric polyethylene using an electronically and sterically enhanced nickel catalyst
Mahmood, Qaiser; Zemg, Yanning; Yue, Erlin; Solan, Gregory; Liang, Tongling; Sun, Wen Hua; Polym. Chem.  (2017) –; doi:10.1039/C7PY01606A

data_1547495
_publ_section_title
;
 Ultra-high molecular weight elastomeric polyethylene using an
 electronically and sterically enhanced nickel catalyst
;
_journal_name_full               'Polym. Chem.'
_journal_paper_doi               10.1039/C7PY01606A
_journal_year                    2017
_chemical_formula_moiety         'C56 H48 Cl2 N2 Ni'
_chemical_formula_sum            'C56 H48 Cl2 N2 Ni'
_chemical_formula_weight         878.55
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-06-01 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   29.579(4)
_cell_length_b                   29.579(4)
_cell_length_c                   32.113(6)
_cell_measurement_reflns_used    20898
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4849
_cell_measurement_theta_min      1.3769
_cell_volume                     24332(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.1500
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9181
              2theta: -19.9144
scan:
    Number of images: 342
               Slice: -110.0000 - 61.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9181
              2theta: -19.9144
scan:
    Number of images: 274
               Slice: -80.0000 - 57.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 270.0000
                 XTD: 44.9181
              2theta: -19.9144
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0308
_diffrn_orient_matrix_UB_12      0.0225
_diffrn_orient_matrix_UB_13      0.0083
_diffrn_orient_matrix_UB_21      -0.0221
_diffrn_orient_matrix_UB_22      -0.0079
_diffrn_orient_matrix_UB_23      0.0312
_diffrn_orient_matrix_UB_31      0.0181
_diffrn_orient_matrix_UB_32      0.0183
_diffrn_orient_matrix_UB_33      0.0174
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            88188
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.017
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       needle
_exptl_crystal_F_000             8280
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.052
_platon_squeeze_details
;
;
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         12360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1542P)^2^+49.0339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2477
_refine_ls_wR_factor_ref         0.2621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10623
_reflns_number_total             12360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7py01606a2.cif
_cod_data_source_block           Ni6
_cod_original_cell_volume        24333(8)
_cod_database_code               1547495
_diffrn_number_total             12378
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C44(H44), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C10(H10), C15(H15), C23(H23), C52(H52), C50(H50), C46(H46),
 C53(H53), C9(H9), C8(H8), C17(H17), C54(H54), C39(H39), C56(H56), C49(H49),
 C40(H40), C16(H16), C3(H3), C47(H47), C4(H4), C48(H48), C33(H33), C55(H55),
 C43(H43), C37(H37), C5(H5), C41(H41), C42(H42), C36(H36), C35(H35), C34(H34)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'