Formation and Transmetalation Mechanisms of Homo- and Heterometallic (Fe/Zn) Trinuclear Triple-Stranded Side-by-Side Helicates.
Akhuli, Bidyut; Cera, Luca; Jana, Barun; Saha, Subrata; Schalley, Christoph A.; Ghosh, Pradyut; Inorganic chemistry 54 (2015) 4231–4242; doi:10.1021/ic502855g

data_4342788
_publ_section_title
;
 Formation and Transmetalation Mechanisms of Homo- and Heterometallic
 (Fe/Zn) Trinuclear Triple-Stranded Side-by-Side Helicates.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4231
_journal_page_last               4242
_journal_paper_doi               10.1021/ic502855g
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C96 H72 F18 Fe2 N30 O18 S6 Zn'
_chemical_formula_weight         2645.27
_space_group_IT_number           2
_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-97
_cell_angle_alpha                115.929(6)
_cell_angle_beta                 103.306(7)
_cell_angle_gamma                90.153(7)
_cell_formula_units_Z            2
_cell_length_a                   13.328(3)
_cell_length_b                   23.777(6)
_cell_length_c                   27.022(7)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.33
_cell_volume                     7442(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  'Ortep 3v.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0584
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            70963
_diffrn_reflns_theta_full        22.38
_diffrn_reflns_theta_max         22.38
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_correction_T_min  0.7462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Yellowish red'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
The unit cell contains some disordered benzene molecules which have been treated as a diffuse contribution to the overall scatterin without 
specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1540
_refine_ls_number_reflns         19093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+12.8018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                13795
_reflns_number_total             19093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502855g_si_002.cif
_cod_data_source_block           Helicate_Fe2Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342786--4342788.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342788