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_7038014
_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         'C42 H36 N6 Ni1 O8'
_chemical_formula_sum            'C42 H36 N6 Ni O8'
_chemical_formula_weight         811.49
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2015-10-26 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.221(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.2180(8)
_cell_length_b                   9.8763(3)
_cell_length_c                   13.5138(3)
_cell_measurement_reflns_used    14166
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.8665
_cell_measurement_theta_min      2.7910
_cell_volume                     3852.28(18)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30605
_diffrn_reflns_theta_full        25.171
_diffrn_reflns_theta_max         28.933
_diffrn_reflns_theta_min         2.811
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.4268
_exptl_crystal_size_mid          0.0958
_exptl_crystal_size_min          0.0665
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8214
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0007173
_refine_ls_shift/su_mean         0.0000567
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.98 -8.47 -3.30 -2.93 -3.38 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0296
_refine_ls_wR_factor_gt          0.0270
_refine_ls_wR_factor_ref         0.0261
_reflns_limit_h_max              37
_reflns_limit_h_min              -40
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4199
_reflns_number_total             4684
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0367
_oxford_refine_ls_scale          1.2604(15)
_oxford_reflns_number_all        4672
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            c5dt04288g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7038007--7038015.cif.'
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C42 H36 N6 Ni1 O8'
_cod_database_code               7038014
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;