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_7125593
_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, 3(C2 H6 O), C2 H3 N, 2(N O3), O'
_chemical_formula_sum            'C72 H121 Cu2 N11 O22 S'
_chemical_formula_weight         1651.94
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.77(3)
_cell_angle_beta                 85.67(3)
_cell_angle_gamma                85.96(3)
_cell_formula_units_Z            2
_cell_length_a                   10.464(2)
_cell_length_b                   18.668(4)
_cell_length_c                   21.678(4)
_cell_measurement_reflns_used    14691
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.6
_cell_measurement_theta_min      6.6
_cell_volume                     4135.0(15)
_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      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71567
_diffrn_reflns_theta_full        61.16
_diffrn_reflns_theta_max         61.16
_diffrn_reflns_theta_min         6.62
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         12207
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+6.4773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                8871
_reflns_number_total             12207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc02230f.txt
_cod_data_source_block           mw73
_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        4135.0(14)
_cod_database_code               7125593