Molecular imprinting with an organometallic transition state analogue
Polborn, Kurt; Severin, Kay; Chemical Communications  (1999) 2481–; doi:10.1039/a908047c

data_7110743
_publ_contact_author
;
 Kay Severin
 Institut f\"ur Anorganische Chemie
 Universit\"at M\"unchen
 Butenandtstr. 5 - 13
 81377 M\"unchen
 Bundesrepublik Deutschland
;
_publ_section_title
;
 Molecular imprinting with an organometallic transition state analogue
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2481
_journal_paper_doi               10.1039/a908047c
_journal_year                    1999
_chemical_formula_moiety         'C32 H37 N2 O4 P S     0.5 C H4 O'
_chemical_formula_sum            'C32.5 H39 N2 O4.5 P Ru S'
_chemical_formula_weight         693.76
_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_date             2-11-98
_audit_creation_method           SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                88.05(3)
_cell_angle_beta                 81.10(2)
_cell_angle_gamma                73.33(3)
_cell_formula_units_Z            2
_cell_length_a                   10.387(2)
_cell_length_b                   11.762(5)
_cell_length_c                   14.362(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     1660.6(9)
_computing_cell_refinement       CAD4(Nonius,_1977)
_computing_data_collection       CAD4(Nonius,_1977)
_computing_data_reduction        process_MOLEN(Fair,_1990)
_computing_molecular_graphics    ZORTEP(Zsolnai,_1994)
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Nonius_CAD4
_diffrn_measurement_method       \o-2\T-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5439
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        -1.3
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.6402
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       plate
_exptl_crystal_F_000             718
_exptl_crystal_size_max          .47
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .17
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.136
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.107
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+2.4412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1380
_refine_ls_wR_factor_obs         0.1233
_reflns_number_observed          4742
_reflns_number_total             5196
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            908047csup1.cif
_cod_data_source_block           Severin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+2.4412P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+2.4412P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1660.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32.50 H39 N2 O4.50 P Ru S'
_cod_database_code               7110743