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_7042515
_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         '2(C76 H74 Fe N8 O12), 3(C2 H3 N)'
_chemical_formula_sum            'C158 H157 Fe2 N19 O24'
_chemical_formula_weight         2817.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_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.
;
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_cell_measurement_temperature    147(2)
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_cell_measurement_theta_min      2.45
_cell_volume                     14419.0(6)
_computing_cell_refinement       APEX2
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_computing_molecular_graphics    'PLATON (Spek, 2009)'
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_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.0653
_diffrn_reflns_av_unetI/netI     0.0470
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_diffrn_reflns_limit_k_max       26
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_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            309985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
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_diffrn_source                   'Bruker ImuS with multi-layer optics'
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_exptl_absorpt_correction_T_max  0.7325
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_exptl_crystal_description       plate
_exptl_crystal_F_000             5928
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_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.021(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         25375
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_refine_ls_R_factor_all          0.0586
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+9.1175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.858
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_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                23030
_reflns_number_total             25375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00456g2.cif
_cod_data_source_block           d15136_a
_cod_depositor_comments
'Adding full bibliography for 7042515--7042516.cif.'
_cod_database_code               7042515
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              17458