Achievement of strictly linear ultra-high molecular weight polyethylene with narrow dispersity by dint of nitro-enhanced 2,6-bis(imino)pyridylchromium chloride complexes
Huang, Chuanbing; Vignesh, Arumugam; Bariashir, Chantsalnyam; Ma, Yanping; Sun, Yang; Sun, Wen-Hua; New Journal of Chemistry 43 (2019) 11307–; doi:10.1039/C9NJ02793A

data_7058493
_publ_section_title
;
 Achievement of strictly linear ultra-high molecular weight polyethylene
 with narrow dispersity by dint of nitro-enhanced
 2,6-bis(imino)pyridylchromium chloride complexes
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11307
_journal_paper_doi               10.1039/C9NJ02793A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C53 H50 Cl3 Cr N4 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C55 H54 Cl7 Cr N4 O2'
_chemical_formula_weight         1103.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-05-24 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.579(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1414(5)
_cell_length_b                   20.4161(6)
_cell_length_c                   18.0041(7)
_cell_measurement_reflns_used    16496
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4846
_cell_measurement_theta_min      1.2448
_cell_volume                     5395.5(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1529
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            89130
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.606
_diffrn_reflns_theta_min         1.594
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58387
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         16907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0776
_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^)+(0.0860P)^2^+4.7530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10504
_reflns_number_total             16907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02793a1.cif
_cod_data_source_block           Cr3
_cod_depositor_comments
'Adding full bibliography for 7058493--7058494.cif.'
_cod_original_cell_volume        5395.5(3)
_cod_database_code               7058493
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C41(H41), C19(H19), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C4(H4), C24(H24), C30(H30), C5(H5), C47(H47), C43(H43), C34(H34),
 C6(H6), C14(H14), C40(H40), C53(H53), C12(H12), C13(H13), C45(H45), C49(H49),
 C46(H46), C36(H36), C44(H44), C39(H39), C38(H38), C31(H31), C33(H33), C37(H37),
  C50(H50), C32(H32), C52(H52), C51(H51)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              37791
_olex2_submission_special_instructions 'No special instructions were received'