Supramolecular chemistry in metal recovery; H-bond buttressing to tune extractant strength
Forgan, Ross S.; Wood, Peter A.; Campbell, John; Henderson, David K.; McAllister, Fiona E.; Parsons, Simon; Pidcock, Elna; Swart, Ronald M.; Tasker, Peter A.; Chemical Communications (Cambridge, United Kingdom)  (2007) 4940–4942; doi:10.1039/b712278k

data_7113173
_publ_section_title
;
 Supramolecular chemistry in metal recovery; H-bond buttressing to tune
 extractant strength
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   46
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4940
_journal_page_last               4942
_journal_paper_doi               10.1039/b712278k
_journal_year                    2007
_chemical_compound_source        'R. Forgan'
_chemical_formula_moiety         'C11 H15 N1 O2'
_chemical_formula_sum            'C11 H15 N O2'
_chemical_formula_weight         193.25
_chemical_name_common            3-tButylsalicylaldoxime
_chemical_name_systematic        3-tButylsalicylaldoxime
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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             07-01-16
_audit_creation_method           CRYSTALS_ver_12.84
_audit_update_record
;
2007-08-03 # Formatted by publCIF
;
_cell_angle_alpha                68.762(3)
_cell_angle_beta                 76.739(3)
_cell_angle_gamma                79.733(3)
_cell_formula_units_Z            4
_cell_length_a                   6.6132(3)
_cell_length_b                   13.1087(6)
_cell_length_c                   13.6382(6)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    298
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1066.71(9)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Apex CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23029
_diffrn_reflns_theta_full        26.370
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.628
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2004/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_recrystallization_method
'Recrystallisation by evaporation of hexane/chloroform solution'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8468
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4351
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000129
_refine_ls_structure_factor_coef Fsqd
_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:
49.8 79.1 46.6 17.4 3.09
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1344
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1344
_reflns_limit_h_max              8
_reflns_limit_h_min              -7
_reflns_limit_k_max              16
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2393
_reflns_number_total             4351
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.848(3)
_cod_duplicate_entry             7102314
_cod_data_source_file            b712278k.txt
_cod_data_source_block           L3H
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C11 H15 N1 O2'
_cod_database_code               7113173