Accessing highly linear polyethylenes by 2-(1-aryliminoethyl)-7-arylimino-6,6-dimethylcyclopenta[b]pyridylchromium(iii) chlorides
Zhang, Youfu; Huang, Chuanbing; Hao, Xiang; Hu, Xinquan; Sun, Wen-Hua; RSC Advances 6 (2016) 91401–; doi:10.1039/C6RA21914D

data_7236268
_publ_section_title
;
 Accessing highly linear polyethylenes by
 2-(1-aryliminoethyl)-7-arylimino-6,6-dimethylcyclopenta[b]pyridylchromium(iii)
 chlorides
;
_journal_issue                   94
_journal_name_full               'RSC Advances'
_journal_page_first              91401
_journal_paper_doi               10.1039/C6RA21914D
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C28 H30 Cl3 Cr N3, C H2 Cl2'
_chemical_formula_sum            'C29 H32 Cl5 Cr N3'
_chemical_formula_weight         651.83
_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_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-09-14 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3300(17)
_cell_length_b                   22.670(5)
_cell_length_c                   16.960(3)
_cell_measurement_reflns_used    11176
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4120
_cell_measurement_theta_min      1.2207
_cell_volume                     3150.1(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.9613
_diffrn_measured_fraction_theta_max 0.9613
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 40.3147
	          2theta: -19.9384
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 40.3147
	          2theta: -19.9384
scan:
	Number of images: 328
	           Slice: -110.0000 - 54.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 40.3147
	          2theta: -19.9384
;
_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       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.1154
_diffrn_orient_matrix_UB_12      -0.0072
_diffrn_orient_matrix_UB_13      -0.0389
_diffrn_orient_matrix_UB_21      -0.0210
_diffrn_orient_matrix_UB_22      -0.0430
_diffrn_orient_matrix_UB_23      0.0361
_diffrn_orient_matrix_UB_31      -0.0118
_diffrn_orient_matrix_UB_32      0.0306
_diffrn_orient_matrix_UB_33      0.0295
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38746
_diffrn_reflns_theta_full        25.5000
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.52
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.3744
_exptl_crystal_description       plate
_exptl_crystal_F_000             1348.5950
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.6158
_refine_diff_density_min         -0.6009
_refine_diff_density_rms         0.1397
_refine_ls_d_res_high            0.8570
_refine_ls_d_res_low             13.4359
_refine_ls_goodness_of_fit_ref   1.0441
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0441
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+20.5240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.1987
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4467
_reflns_number_total             5044
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6ra21914d1.cif
_cod_data_source_block           Cr1
_cod_database_code               7236268
_diffrn_number_total             14135
_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 Secondary CH2 refined with riding coordinates:
 C29(H29a,H29b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C15(H15), C23(H23), C17(H17), C16(H16), C10(H10), C24(H24),
 C25(H25)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C1(H1a,H1b,H1c), C27(H27a,H27b,H27c), C11(H11a,H11b,
 H11c), C12(H12a,H12b,H12c), C20(H20a,H20b,H20c), C28(H28a,H28b,H28c)
;
_olex2_submission_special_instructions 'No special instructions were received'