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_7058494
_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         'C73 H57 Cl3 Cr N5 O4'
_chemical_formula_sum            'C73 H57 Cl3 Cr N5 O4'
_chemical_formula_weight         1226.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-14
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6448(12)
_cell_length_b                   18.5636(10)
_cell_length_c                   21.1372(12)
_cell_measurement_reflns_used    3940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.0580
_cell_measurement_theta_min      3.5340
_cell_volume                     8493.0(8)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20047
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.475
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64495
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.959
_exptl_crystal_description       needle
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0745P)^2^+7.1240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3451
_reflns_number_total             5130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02793a1.cif
_cod_data_source_block           Cr6
_cod_depositor_comments
'Adding full bibliography for 7058493--7058494.cif.'
_cod_database_code               7058494
_shelx_shelxl_version_number     2017/1
_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. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5)
3.a Riding coordinates:
 C5(H5)
3.b Ternary CH refined with riding coordinates:
 C10(H10)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C21(H21),
 C20(H20), C19(H19), C18(H18), C8(H8)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              70868
_shelx_fab_checksum              29239
_olex2_submission_special_instructions 'No special instructions were received'