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_4328511
_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_formula_sum            'C17 H19 Br Mn N3 O7'
_chemical_formula_weight         512.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 96.507(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.663(6)
_cell_length_b                   9.677(2)
_cell_length_c                   9.539(2)
_cell_measurement_reflns_used    847
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.852
_cell_measurement_theta_min      2.607
_cell_volume                     2170.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9416
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.286201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.43
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_refine_ls_extinction_coef       0.0037(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0882P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1948
_reflns_number_total             3117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022984_si_002_03.cif
_cod_data_source_block           Compound_3a_rg161a
_cod_original_cell_volume        2170.2(9)
_cod_database_code               4328511