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_7049979
_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         'C52 H58 Cl4 Co2 N6, 2[H2O], 2[C3H7NO]'
_chemical_formula_sum            'C58 H76 Cl4 Co2 N8 O4'
_chemical_formula_weight         1208.92
_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             2019-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-04-08 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.995(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.6201(9)
_cell_length_b                   12.1700(6)
_cell_length_c                   17.5668(9)
_cell_measurement_reflns_used    8862
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.5120
_cell_measurement_theta_min      2.0890
_cell_volume                     3001.6(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0987
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.113
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62356
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6887
_refine_ls_number_restraints     307
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0844
_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^)+(0.0920P)^2^+3.4709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4036
_reflns_number_total             6887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01235d2.cif
_cod_data_source_block           co3
_cod_depositor_comments
'Adding full bibliography for 7049977--7049979.cif.'
_cod_original_cell_volume        3001.5(3)
_cod_database_code               7049979
_shelx_shelxl_version_number     2018/3
_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. Restrained distances
 C26-C24
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C20A \\sim C19A \\sim C18A \\sim C17A \\sim C16A \\sim C15A \\sim C21A \\sim
C22A \\sim C23A \\sim C24A \\sim C26A \\sim C25A \\sim C21 \\sim C22 \\sim C23
\\sim C15 \\sim C20 \\sim C19 \\sim C18 \\sim C17 \\sim C16 \\sim C24 \\sim C25
\\sim C26: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22d)=Sof(H22e)=Sof(H22f)=Sof(C23)=Sof(H23d)=
 Sof(H23e)=Sof(H23f)=Sof(C15)=Sof(C20)=Sof(C19)=Sof(H19)=Sof(C18)=Sof(H18)=
 Sof(C17)=Sof(H17)=Sof(C16)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25d)=Sof(H25e)=
 Sof(H25f)=Sof(C26)=Sof(H26d)=Sof(H26e)=Sof(H26f)=1-FVAR(1)
 Sof(C20A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=
 Sof(C16A)=Sof(C15A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22a)=Sof(H22b)=
 Sof(H22c)=Sof(C23A)=Sof(H23a)=Sof(H23b)=Sof(H23c)=Sof(C24A)=Sof(H24A)=
 Sof(C26A)=Sof(H26a)=Sof(H26b)=Sof(H26c)=Sof(C25A)=Sof(H25a)=Sof(H25b)=
 Sof(H25c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C21A(H21A), C24A(H24A), C21(H21), C24(H24)
5.b Aromatic/amide H refined with riding coordinates:
 C19A(H19A), C18A(H18A), C17A(H17A), C4(H4), C5(H5), C6(H6), C11(H11),
 C12(H12), C13(H13), C19(H19), C18(H18), C17(H17)
5.c Idealised Me refined as rotating group:
 C22A(H22a,H22b,H22c), C23A(H23a,H23b,H23c), C26A(H26a,H26b,H26c), C25A(H25a,
 H25b,H25c), C1(H1a,H1b,H1c), C9(H9a,H9b,H9c), C22(H22d,H22e,H22f), C23(H23d,
 H23e,H23f), C25(H25d,H25e,H25f), C26(H26d,H26e,H26f)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 194 electrons were 
found in a volume of 658\%A^3 in 1 void. 
This is consistent with the presence of 
2[H2O], 2[C3H7NO] per formula unit 
which account for 200 electrons.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              34920
_shelx_fab_checksum              68183
_olex2_submission_special_instructions 'No special instructions were received'