Calixarene-monophosphines as supramolecular chelators
Sameni, Soheila; Lejeune, Manuel; Jeunesse, Catherine; Matt, Dominique; Welter, Richard; Dalton Transactions  (2009) 7912–7923; doi:10.1039/b907100h

data_7002345
_publ_section_title
;
 Calixarene-monophosphines as supramolecular chelators
;
_journal_coden_ASTM              DTARAF
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              7912
_journal_page_last               7923
_journal_paper_doi               10.1039/b907100h
_journal_year                    2009
_chemical_formula_moiety         'C69 H77 Cl2 O4 P Ru'
_chemical_formula_sum            'C69 H77 Cl2 O4 P Ru'
_chemical_formula_weight         1173.25
_space_group_IT_number           2
_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                79.64(5)
_cell_angle_beta                 78.15(5)
_cell_angle_gamma                82.04(5)
_cell_formula_units_Z            6
_cell_length_a                   19.8390(10)
_cell_length_b                   19.9410(10)
_cell_length_c                   23.7570(10)
_cell_measurement_reflns_used    89550
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     8998(2)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_sigmaI/netI    0.1302
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            98625
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.401
_refine_diff_density_min         -3.049
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1958
_refine_ls_number_reflns         50839
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                27028
_reflns_number_total             50839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B907100H.txt
_cod_data_source_block           matt_orange
_cod_original_cell_volume        8997.8(23)
_cod_database_code               7002345