Organometallic β-turn mimetics. A structural and spectroscopic study of inter-strand hydrogen bonding in ferrocene and cobaltocenium conjugates of amino acids and dipeptides
van Staveren, Dave R.; Weyhermüller, Thomas; Metzler-Nolte, Nils; Dalton Transactions  (2003) 210–; doi:10.1039/b208363a

data_7012177
_publ_section_title
;
 Organometallic \b-turn mimetics. A structural and spectroscopic study
 of inter-strand hydrogen bonding in ferrocene and cobaltocenium
 conjugates of amino acids and dipeptides
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              210
_journal_paper_doi               10.1039/b208363a
_journal_year                    2003
_chemical_formula_structural     '[C19 H19 Co N O]+, (C24 H20 B)-'
_chemical_formula_sum            'C43 H39 B Co N O'
_chemical_formula_weight         655.49
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.90(2)
_cell_angle_beta                 92.80(2)
_cell_angle_gamma                115.51(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4932(6)
_cell_length_b                   9.9247(8)
_cell_length_c                   9.9474(8)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    100(2)
_cell_volume                     831.68(19)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       '\w, 0.3 deg./frame'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8997
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   'SADABS, G.M. Sheldrick 1994'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       'transparent platelet'
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0942
_refine_ls_wR_factor_obs         0.0895
_reflns_number_observed          4921
_reflns_number_total             5819
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b208363a.txt
_cod_data_source_block           5b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0521P)^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^)+(0.0521P)^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 
;
_cod_original_cell_volume        831.65(15)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7012177