Interaction of Molybdocene Dichloride with Cysteine-Containing Peptides: Coordination, Regioselective Hydrolysis, and Intramolecular Aminolysis
Andrea Erxleben; Inorganic Chemistry 44 (2005) 1082–1094; doi:10.1021/ic048824v

data_4308592
_publ_contact_author_address
; Universitaet Dortmund
  Fachbereich Chemie, ACIII
  Otto-Hahn-Str. 6
  D-44221 Dortmund
  Germany
;
_publ_contact_author_email       Andrea.Erxleben@uni-dortmund.de
_publ_contact_author_fax         +49(0)231-7553797
_publ_contact_author_name        'Dr. Andrea Erxleben'
_publ_contact_author_phone       +49(0)231-7553845
_publ_section_title
;
Interaction of Molybdocene Dichloride with Cysteine-Containing Peptides:
Coordination, Regioselective Hydrolysis, and Intramolecular Aminolysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1082
_journal_page_last               1094
_journal_paper_doi               10.1021/ic048824v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[(C5H5)2Mo{cyclo-(Gly-Cys)}]*2H2O'
_chemical_formula_structural     '[(C5H5)2Mo(C5H6N2O2S)]*2H2O'
_chemical_formula_sum            'C15 H20 Mo N2 O4 S'
_chemical_formula_weight         420.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4570(10)
_cell_length_b                   10.4160(10)
_cell_length_c                   11.0700(10)
_cell_measurement_reflns_used    2099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      3.5
_cell_volume                     809.86(16)
_computing_cell_refinement
'Denzo, Scalepack (Z. Otwinowski, W. Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, The Netherlands)'
_computing_data_reduction
'Denzo, Scalepack (Z. Otwinowski, W. Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL PLUS'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
'Siemens SHELXTL Ver. 5.01, (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       profile-fitted
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -14
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_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.8312
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_exptl_absorpt_correction_type   Scalepack
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_exptl_crystal_description       cube
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_refine_diff_density_max         0.381
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_obs          0.0255
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0929
_refine_ls_wR_factor_obs         0.0527
_reflns_number_observed          1824
_reflns_number_total             2099
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic048824vrom20040825_095214.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.0000P] 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^)+(0.0265P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_author_mail' replaced with
'_publ_contact_author_email' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        809.9(2)
_cod_database_code               4308592