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_7016646
_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
;

2(C28 H20 O16 S4), (C14 H30 Cl2 Co N6), 3(C24 H20 P), 2Na, 5.5(H2 O)

;
_chemical_formula_sum            'C142 H141 Cl2 Co N6 Na2 O37.5 P3 S8'
_chemical_formula_weight         3056.81
_chemical_name_systematic
;

?

;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-12-15T10:25:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.483(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.578(2)
_cell_length_b                   15.6651(11)
_cell_length_c                   30.6281(19)
_cell_measurement_reflns_used    6072
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.211
_cell_measurement_theta_min      2.8996
_cell_volume                     18425(2)
_computing_cell_refinement
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)

(compiled Nov 6 2009,16:24:50)

;
_computing_data_collection
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)

(compiled Nov 6 2009,16:24:50)

;
_computing_data_reduction
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)

(compiled Nov 6 2009,16:24:50)

;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0049185806
_diffrn_orient_matrix_UB_12      0.0368651597
_diffrn_orient_matrix_UB_13      -0.0372222663
_diffrn_orient_matrix_UB_21      -0.0144537213
_diffrn_orient_matrix_UB_22      -0.0880760816
_diffrn_orient_matrix_UB_23      -0.0143679864
_diffrn_orient_matrix_UB_31      -0.0481135928
_diffrn_orient_matrix_UB_32      0.0227627559
_diffrn_orient_matrix_UB_33      0.004052664
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.2618
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            89852
_diffrn_reflns_theta_full        66.5
_diffrn_reflns_theta_max         68.71
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    2.667
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.65878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)

(compiled Nov 6 2009,16:24:50)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             6364
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;

;
_refine_diff_density_max         2.011
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1835
_refine_ls_number_reflns         32647
_refine_ls_number_restraints     1616
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.2324
_refine_ls_R_factor_gt           0.1191
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1709P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2998
_refine_ls_wR_factor_ref         0.3355
_reflns_number_gt                6948
_reflns_number_total             32647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt10550g.txt
_cod_data_source_block           090720j
_cod_original_sg_symbol_Hall     '-p 2yc'
_cod_original_formula_sum        'C142 H141 Cl2 Co N6 Na2 O37.50 P3 S8'
_cod_database_code               7016646