A bis-salicylaldoximato-copper(II) receptor for selective sulfate uptake.
Wenzel, Marco; Knapp, Quintin W.; Plieger, Paul G.; Chemical communications (Cambridge, England) 47 (2011) 499–501; doi:10.1039/c0cc02230f

data_7125592
_publ_section_title
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 A bis-salicylaldoximato-copper(II) receptor for selective sulfate uptake.
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_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              499
_journal_page_last               501
_journal_paper_doi               10.1039/c0cc02230f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C64 H100 Cu2 N8 O8 (O4 S), 2(O4 P)'
_chemical_formula_sum            'C64 H100 Cu2 N8 O20 P2 S'
_chemical_formula_weight         1522.60
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.2187(4)
_cell_length_b                   21.9011(4)
_cell_length_c                   38.781(3)
_cell_measurement_reflns_used    35768
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.2
_cell_measurement_theta_min      6.5
_cell_volume                     17172.7(14)
_computing_cell_refinement       'FS Process (Rigaku, 1998)'
_computing_data_collection       'Crystal Clear (Rigaku, 2009)'
_computing_data_reduction        'FS Process (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            126497
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         61.16
_diffrn_reflns_theta_min         6.55
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             6432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
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in total 590 e- per unit cell 1(CH3CH2OH), 2(CH3OH) and 1(H2O) (= 72 e-) per formula unit
;
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         13160
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2330
_reflns_number_gt                7141
_reflns_number_total             13160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc02230f.txt
_cod_data_source_block           mw110sq
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        17172.6(13)
_cod_database_code               7125592