Preorganized tridentate analogues of mixed hydroxyoxime/carboxylate nickel extractants.
Roebuck, James W.; Turkington, Jennifer R.; Rogers, David M.; Bailey, Philip J.; Griffin, Violina; Fischmann, Adam J.; Nichol, Gary S.; Pelser, Max; Parsons, Simon; Tasker, Peter A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3734–3742; doi:10.1039/c5dt04288g

data_7038011
_publ_section_title
;
 Preorganized tridentate analogues of mixed hydroxyoxime/carboxylate
 nickel extractants.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3734
_journal_page_last               3742
_journal_paper_doi               10.1039/c5dt04288g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C40 H30 N8 Ni S2, C H Cl3, C2 H6 O'
_chemical_formula_sum            'C43 H37 Cl3 N8 Ni O S2'
_chemical_formula_weight         910.98
_chemical_name_systematic
;
 ?
;
_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   difmap
_atom_sites_solution_primary     charge-flipping
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-07 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                67.523(3)
_cell_angle_beta                 86.378(3)
_cell_angle_gamma                68.581(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8619(4)
_cell_length_b                   13.8835(4)
_cell_length_c                   14.6029(5)
_cell_measurement_reflns_used    15527
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.6930
_cell_measurement_theta_min      3.5790
_cell_volume                     2060.52(13)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44518
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.176
_diffrn_reflns_theta_min         2.948
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  1.697
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       rod
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.609
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         11945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0235P)^2^+1.6658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9924
_reflns_number_total             11945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04288g2.cif
_cod_data_source_block           pt3008
_cod_depositor_comments
'Adding full bibliography for 7038007--7038015.cif.'
_cod_original_cell_volume        2060.53(13)
_cod_database_code               7038011
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.933
_shelxl_version_number           2013-3
_shelx_res_checksum              396