Tricarbonyl[3-(η^5^-cyclopentadienylcarbonylamino)propionic acid]rhenium
Bennouna, A.; Mousser, A.; Gorfti, A.; Salmain, M.; Cabestaing, C.; Jaouen, G.; Acta Crystallographica Section C 53 (1997) 447–449; doi:10.1107/S0108270196014643

data_2006050
_publ_section_title
;
 Tricarbonyl[3-(\h^5^-cyclopentadienylcarbonylamino)propionic
 acid]rhenium
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              447
_journal_page_last               449
_journal_paper_doi               10.1107/S0108270196014643
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Re (C9 H10 N1 O3) (C1 O1)3]'
_chemical_formula_moiety         'C12 H10 N O6 Re'
_chemical_formula_sum            'C12 H10 N O6 Re'
_chemical_formula_weight         450.42
_chemical_name_systematic
;
(3-(\h^5^-cyclopentadienylamido)propionic acid)(tricarbonyl)rhenium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.57(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.058(1)
_cell_length_b                   14.546(3)
_cell_length_c                   12.247(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      8.5
_cell_volume                     1428.7(4)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'SDP (B. A. Frenz & Associates, Inc., 1982)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  SDP
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3230
_diffrn_reflns_theta_max         26.32
_diffrn_standards_decay_%        -3.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.648
_exptl_absorpt_correction_T_max  0.115
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   'refined from \DF (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.724
_refine_ls_extinction_coef       4.584E-9
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   0.972
_refine_ls_hydrogen_treatment    'H-atom coordinates refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         1732
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^/[\s^2^(I) + (0.04F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1732
_reflns_number_total             2888
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1167.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F^2^/[\s^2^(I) +
(0.04F^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^/[\s^2^(I) + (0.04F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1428.8(4)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2006050