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_7016648
_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
;

C28 H19 O16 S4, C14 H30 Cl2 Co N6, 2(C25 H22 P), 11(H2O)

;
_chemical_formula_sum            'C92 H115 Cl2 Co N6 O27 P2 S4'
_chemical_formula_weight         2056.91
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-02-18T13:20:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.836(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.9289(5)
_cell_length_b                   14.8497(3)
_cell_length_c                   27.6134(6)
_cell_measurement_reflns_used    21351
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2715
_cell_measurement_theta_min      3.5956
_cell_volume                     10556.6(4)
_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    '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 0.908
_diffrn_measurement_device_type  'Oxford Diffraction, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0215116993
_diffrn_orient_matrix_UB_12      0.0060117031
_diffrn_orient_matrix_UB_13      -0.0132776845
_diffrn_orient_matrix_UB_21      0.0166586475
_diffrn_orient_matrix_UB_22      0.0039243229
_diffrn_orient_matrix_UB_23      0.0221901215
_diffrn_orient_matrix_UB_31      0.0041164141
_diffrn_orient_matrix_UB_32      -0.0472213656
_diffrn_orient_matrix_UB_33      0.00016466
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            95106
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         3.6
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.94349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

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            pale_yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;

;
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.66
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1271
_refine_ls_number_reflns         26352
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1892
_refine_ls_R_factor_gt           0.1172
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3335
_refine_ls_wR_factor_ref         0.3626
_reflns_number_gt                12651
_reflns_number_total             26352
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt10550g.txt
_cod_data_source_block           090722b
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               7016648