Oxorhenium Phosphinophenolato Complexes with Model Peptide Fragments: Synthesis, Characterization, and Stability Considerations
Berthold Nock; Theodosia Maina; Francesco Tisato; Catherine P. Raptopoulou; Aris Terzis; Efstratios Chiotellis; Inorganic Chemistry 39 (2000) 5197–5202; doi:10.1021/ic000154f

data_4321529
_publ_section_title
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 Oxorhenium Phosphinophenolato Complexes with Model Peptide Fragments:
 Synthesis, Characterization, and Stability Considerations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5197
_journal_page_last               5202
_journal_paper_doi               10.1021/ic000154f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_analytical
'[ReO{S(CH3)CONCH2COO)}{P(C6H4O)(C6H5)2}].N(C4H9)4'
_chemical_formula_sum            'C39 H55 N2 O5 P Re S'
_chemical_formula_weight         881.08
_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_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 89.99(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.910(3)
_cell_length_b                   23.466(8)
_cell_length_c                   19.114(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.3
_cell_volume                     3996(3)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Crystal Logic Dual Goniometer diffractometer'
_diffrn_measurement_method       'theta-2theta scans'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6710
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        -2.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.176
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      1.44
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.186
_refine_ls_goodness_of_fit_obs   1.223
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_restrained_S_obs      1.223
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         -0.105
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+7.8702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1002
_refine_ls_wR_factor_obs         0.0918
_reflns_number_observed          5045
_reflns_number_total             6268
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000154f_1.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+7.8702P] 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^)+(0.0118P)^2^+7.8702P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3996(1)
_cod_database_code               4321529