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_7012179
_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     '[C38 H42 Fe N4 O8],  0.5 CHCl3'
_chemical_formula_sum            'C38.5 H42.5 Cl1.5 Fe N4 O8'
_chemical_formula_weight         798.29
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.44(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7711(8)
_cell_length_b                   16.4209(10)
_cell_length_c                   18.2693(12)
_cell_measurement_reflns_used    12820
_cell_measurement_temperature    100(2)
_cell_volume                     3824.4(4)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '312 images a 1 deg. \w / 190 sec.'
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22378
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   'DelrefAbs, Platon99 prog. suite, A.L. Spek'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       'transparent needle'
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.030
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         14096
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.247
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+2.7754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1551
_refine_ls_wR_factor_obs         0.1266
_reflns_number_observed          12397
_reflns_number_total             14133
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b208363a.txt
_cod_data_source_block           7a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0649P)^2^+2.7754P] 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^)+(0.0649P)^2^+2.7754P] 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        3824.3(3)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C38.50 H42.50 Cl1.50 Fe N4 O8'
_cod_database_code               7012179