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_7125591
_publ_section_title
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 A bis-salicylaldoximato-copper(II) receptor for selective sulfate uptake.
;
_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 O12 S, 2(C H4 O), 2(Cl)'
_chemical_formula_sum            'C66 H108 Cl2 Cu2 N8 O14 S'
_chemical_formula_weight         1467.64
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.805(4)
_cell_length_b                   20.320(4)
_cell_length_c                   21.840(4)
_cell_measurement_reflns_used    22177
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.05
_cell_measurement_theta_min      6.8
_cell_volume                     8284(3)
_computing_cell_refinement       'FS Process (Rigaku, 1998)'
_computing_data_collection       'Crystal Clear (Rigaku, 2005)'
_computing_data_reduction        'FS Process (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_source         'ratating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72361
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         6.81
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  0.9095
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
234 electrons per cell were squeezed out corresponding to 13 MeOH per cell
;
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         14014
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1188P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1946
_reflns_number_gt                9908
_reflns_number_total             14014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc02230f.txt
_cod_data_source_block           rf19
_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 
;
_cod_original_cell_volume        8283(3)
_cod_original_sg_symbol_H-M      'p 21/c'
_cod_database_code               7125591