Iminopyridine Complexes of Manganese, Rhenium, and Molybdenum Derived from Amino Ester Methylserine and Peptides Gly-Gly, Gly-Val, and Gly-Gly-Gly: Self-Assembly of the Peptide Chains
Celedonio M. Álvarez; Raúl García-Rodríguez; Daniel Miguel; Inorganic Chemistry 51 (2012) 2984–2996; doi:10.1021/ic2022984

data_4328517
_publ_contact_author
;
     DANIEL MIGUEL
     IU CINQUIMA/Quimica Inorganica
     Facultad de Ciencias
     Universidad de Valladolid
     C/ Prado de la Magdalena s/n
     47005 Valladolid
     SPAIN
;
_publ_contact_author_email       dmsj@qi.uva.es
_publ_contact_author_fax         +34-983-423013
_publ_contact_author_phone       +34-983-184096
_publ_section_title
;
 Iminopyridine Complexes of Manganese, Rhenium, and Molybdenum Derived
 from Amino Ester Methylserine and Peptides Gly-Gly, Gly-Val, and
 Gly-Gly-Gly: Self-Assembly of the Peptide Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2984
_journal_page_last               2996
_journal_paper_doi               10.1021/ic2022984
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'C23 H32 Cl Mo N3 O6'
_chemical_formula_weight         577.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_c                   24.017(9)
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_cell_measurement_theta_min      2.422
_cell_volume                     2705.2(19)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18037
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.794661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLACK
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_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.28
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3880
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_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3549
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022984_si_002_09.cif
_cod_data_source_block           Compound_4d_rg268bm
_cod_original_cell_volume        2705.3(18)
_cod_database_code               4328517