1,5-Naphthyl-linked bis(imino)pyridines as binucleating scaffolds for dicobalt ethylene oligo-/polymerization catalysts: exploring temperature and steric effects.
Chen, Qiang; Suo, Hongyi; Zhang, Wenjuan; Zhang, Randi; Solan, Gregory A.; Liang, Tongling; Sun, Wen-Hua; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8264–8278; doi:10.1039/c9dt01235d

data_7049977
_publ_section_title
;
 1,5-Naphthyl-linked bis(imino)pyridines as binucleating scaffolds for
 dicobalt ethylene oligo-/polymerization catalysts: exploring temperature
 and steric effects.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8264
_journal_page_last               8278
_journal_paper_doi               10.1039/c9dt01235d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48 H50 N6'
_chemical_formula_sum            'C48 H50 N6'
_chemical_formula_weight         710.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-03-13 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                84.30(3)
_cell_angle_beta                 80.53(3)
_cell_angle_gamma                78.47(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6983(15)
_cell_length_b                   11.726(2)
_cell_length_c                   11.813(2)
_cell_measurement_reflns_used    2833
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.4533
_cell_measurement_theta_min      1.7519
_cell_volume                     1028.2(3)
_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      173.1500
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14754
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         1.752
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75531
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       Prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.1107
_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^)+(0.0436P)^2^+0.7006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3719
_reflns_number_total             4664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01235d2.cif
_cod_data_source_block           L2
_cod_depositor_comments
'Adding full bibliography for 7049977--7049979.cif.'
_cod_original_cell_volume        1028.1(4)
_cod_database_code               7049977
_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. Restrained distances
 C22-C21 = C22a-C21a
 1.54 with sigma of 0.01
 C21-C20 = C21a-C20
 1.51 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C22 \\sim C22a \\sim C21a \\sim C21: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(C22a) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21a) \\sim Ueq, Uanis(C21)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C22)=Sof(H22d)=Sof(H22e)=Sof(H22f)=Sof(C21)=Sof(H21c)=Sof(H21d)=1-FVAR(1)
 Sof(C21a)=Sof(H21a)=Sof(H21b)=Sof(C22a)=Sof(H22a)=Sof(H22b)=Sof(H22c)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C21a(H21a,H21b), C23(H23a,H23b), C21(H21c,H21d)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C5(H5), C14(H14), C12(H12), C17(H17), C11(H11), C18(H18),
 C19(H19)
5.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C9(H9a,H9b,H9c), C24(H24a,H24b,H24c), C22a(H22a,H22b,H22c),
 C22(H22d,H22e,H22f)
;
_shelx_res_checksum              71286
_olex2_submission_special_instructions 'No special instructions were received'