Metal coordination of ferrocene-histidine conjugates.
Ferranco, Annaleizle; Basak, Shibaji; Lough, Alan; Kraatz, Heinz-Bernhard; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4844–4859; doi:10.1039/c7dt00456g

data_7042516
_publ_section_title
;
 Metal coordination of ferrocene-histidine conjugates.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4844
_journal_page_last               4859
_journal_paper_doi               10.1039/c7dt00456g
_journal_volume                  46
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C74 H70 Fe N8 O12, 1.5(C2 H3 N)'
_chemical_formula_sum            'C77 H74.5 Fe N9.5 O12'
_chemical_formula_weight         1380.80
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-02 deposited with the CCDC.
2017-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9756(4)
_cell_length_b                   21.9756(4)
_cell_length_c                   30.3333(9)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      48.94
_cell_measurement_theta_min      2.48
_cell_volume                     14648.8(6)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2357
_diffrn_reflns_av_unetI/netI     0.2438
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            287856
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.627
_diffrn_reflns_theta_max         67.627
_diffrn_reflns_theta_min         2.010
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.6990
_exptl_absorpt_correction_T_min  0.5434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       needle
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.819
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.053(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1793
_refine_ls_number_reflns         24883
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.1109
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1721P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.2975
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                17072
_reflns_number_total             24883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00456g2.cif
_cod_data_source_block           d1659_a_sq
_cod_depositor_comments
;
Adding full bibliography for 7042515--7042516.cif.

2017-10-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C154 H149 Fe2 N19 O24'
_cod_original_formula_weight         2761.61
_cod_original_formula_moiety         '2(C74 H70 Fe N8 O12), 3(C2 H3 N)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        14648.8(7)
_cod_database_code               7042516
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.810
_shelx_res_checksum              46018
_shelx_fab_checksum              19861