Self-assembly of a M4L6 complex with unexpected S4 symmetry.
Giri, Chandan; Topić, Filip; Mal, Prasenjit; Rissanen, Kari; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17889–17892; doi:10.1039/c4dt02754j

data_7032720
_publ_section_title
;
 Self-assembly of a M4L6 complex with unexpected S4 symmetry.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17889
_journal_page_last               17892
_journal_paper_doi               10.1039/c4dt02754j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C108 H84 Fe4 N24 8+, 7.45(C F3 O3 S 1-), 5.05(C2 H3 N), O'
_chemical_formula_sum
'C125.55 H99.15 F22.35 Fe4 N29.05 O23.35 S7.45'
_chemical_formula_weight         3275.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.5386(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8993(10)
_cell_length_b                   17.3146(5)
_cell_length_c                   37.9734(16)
_cell_measurement_reflns_used    4026
_cell_measurement_temperature    173.0(1)
_cell_measurement_theta_max      66.601
_cell_measurement_theta_min      0.883
_cell_volume                     14889.3(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;
 Mercury CSD 3.3 (Macrae et al., 2008)
 &
 Persistence of Vision Pty. Ltd. (2004)
    Persistence of Vision Raytracer (Version 3.6)
    [Computer software].
      Retrieved from http://www.povray.org/download/
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis 2007)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            120943
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        63.450
_diffrn_reflns_theta_max         63.468
_diffrn_reflns_theta_min         2.810
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.933
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.4593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             6668
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2476
_refine_ls_number_reflns         24169
_refine_ls_number_restraints     3450
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1288P)^2^+95.6925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2746
_refine_ls_wR_factor_ref         0.2996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16436
_reflns_number_total             24169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02754j2.cif
_cod_data_source_block           C2
_cod_depositor_comments          'Adding full bibliography for 7032720.cif.'
_cod_database_code               7032720
_shelx_estimated_absorpt_t_min   0.215
_shelx_estimated_absorpt_t_max   0.638
_shelxl_version_number           2013-4
_shelx_res_checksum              68332
_shelx_fab_checksum              73896