Accelerating Ethylene Polymerization Using Secondary Metal Ions in Tetrahydrofuran
Xiao, Dawei; Cai, Zhongzheng; Do, Loi; Dalton Transactions  (2019) –; doi:10.1039/C9DT04288A

data_7701998
_publ_section_title
;
 Accelerating Ethylene Polymerization Using Secondary Metal Ions in
 Tetrahydrofuran
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT04288A
_journal_year                    2019
_chemical_formula_sum            'C37.47 H54.87 F12 Na Ni O9.53 P2 Sb2'
_chemical_formula_weight         1272.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-09 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.691(2)
_cell_angle_beta                 105.207(2)
_cell_angle_gamma                108.910(2)
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_cell_length_b                   15.708(3)
_cell_length_c                   17.072(3)
_cell_measurement_reflns_used    7011
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.55
_cell_volume                     2436.0(8)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0142
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_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         28.555
_diffrn_reflns_theta_min         1.273
_exptl_absorpt_coefficient_mu    1.653
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_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.12
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_refine_diff_density_min         -2.004
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10664
_refine_ls_number_restraints     440
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+17.2637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8506
_reflns_number_total             10664
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           4aNa
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_cod_database_code               7701998
_shelx_shelxl_version_number     2018/3
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