Site specific Co(iii) sarcophagine binding in multi-component phosphonium and p-sulfonatocalix[4]arene systems.
Ling, Irene; Alias, Yatimah; Sobolev, Alexandre N.; Skelton, Brian W.; Raston, Colin L.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10337–10344; doi:10.1039/c1dt10550g

data_7016647
_publ_section_title
;
 Site specific Co(iii) sarcophagine binding in multi-component
 phosphonium and p-sulfonatocalix[4]arene systems.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10337
_journal_page_last               10344
_journal_paper_doi               10.1039/c1dt10550g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;

3(C28 H19 O16 S4), (C28 H20 O16 S4), 4(C14 H31 Co N7 O3), 7(C24 H20 P),

16(H2 O)

;
_chemical_formula_sum            'C336 H373 Co4 N28 O92 P7 S16'
_chemical_formula_weight         7241.09
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                67.104(3)
_cell_angle_beta                 77.778(3)
_cell_angle_gamma                84.702(3)
_cell_formula_units_Z            1
_cell_length_a                   18.2882(7)
_cell_length_b                   20.4581(7)
_cell_length_c                   25.7583(9)
_cell_measurement_reflns_used    15460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3116
_cell_measurement_theta_min      3.5063
_cell_volume                     8676.2(6)
_computing_cell_refinement
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)

(compiled May 6 2009,17:20:42)

;
_computing_data_collection
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)

(compiled May 6 2009,17:20:42)

;
_computing_data_reduction
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)

(compiled May 6 2009,17:20:42)

;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_sigmaI/netI    0.2659
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            93887
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)

(compiled May 6 2009,17:20:42)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3790
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1971
_refine_ls_number_reflns         40592
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.2503
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2597
_refine_ls_wR_factor_ref         0.2919
_reflns_number_gt                12797
_reflns_number_total             40592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10550g.txt
_cod_data_source_block           090720k
_cod_original_cell_volume        8676.2(5)
_cod_database_code               7016647