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_7049978
_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         'C50 H54 Cl4 Co2 N6, 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H68 Cl4 Co2 N8 O2'
_chemical_formula_weight         1144.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-19
_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                90
_cell_angle_beta                 102.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.308(2)
_cell_length_b                   16.960(3)
_cell_length_c                   14.939(3)
_cell_measurement_reflns_used    7999
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4759
_cell_measurement_theta_min      1.3942
_cell_volume                     2801.1(10)
_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 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0875
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38491
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.840
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86426
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.86426
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.1034
_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^)+(0.0262P)^2^+5.9429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5818
_reflns_number_total             6428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01235d2.cif
_cod_data_source_block           Co5
_cod_depositor_comments
'Adding full bibliography for 7049977--7049979.cif.'
_cod_original_cell_volume        2801.1(9)
_cod_database_code               7049978
_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 Secondary CH2 refined with riding coordinates:
 C24(H24a,H24b), C21(H21a,H21b)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C19(H19), C11(H11), C6(H6), C12(H12), C4(H4), C17(H17), C14(H14),
 C28(H28)
2.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C1(H1a,H1b,H1c), C23(H23a,H23b,H23c), C22(H22a,H22b,H22c),
 C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c)
;
_shelx_res_checksum              97053
_olex2_submission_special_instructions 'No special instructions were received'