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#$Date: 2019-11-25 11:58:38 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/03/4130346.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4130346
loop_
_publ_author_name
'Kieffer, Marion'
'Pilgrim, Ben S.'
'Ronson, Tanya K.'
'Roberts, Derrick A.'
'Aleksanyan, Mina'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Perfluorinated Ligands Induce Meridional Metal Stereochemistry to
 Generate M8L12, M10L15, and M12L18 Prisms.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6813
_journal_page_last               6821
_journal_paper_doi               10.1021/jacs.6b02445
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C384 H264 F48 Fe8 N48 O24, 16(F6 P)'
_chemical_formula_sum            'C384 H264 F144 Fe8 N48 O24 P16'
_chemical_formula_weight         9612.74
_space_group_crystal_system      cubic
_space_group_IT_number           207
_space_group_name_Hall           'P 4 2 3'
_space_group_name_H-M_alt        'P 4 3 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            3
_cell_length_a                   38.410(6)
_cell_length_b                   38.410(6)
_cell_length_c                   38.410(6)
_cell_measurement_reflns_used    7317
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.314
_cell_measurement_theta_min      4.360
_cell_volume                     56667(15)
_computing_cell_refinement
;
'Bruker SAINT' 
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
'Bruker SAINT' 
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.2695
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            152931
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        15.356
_diffrn_reflns_theta_max         15.356
_diffrn_reflns_theta_min         1.149
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.845
_exptl_crystal_description       block
_exptl_crystal_F_000             14520
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.061
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.541
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     1890
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.2193
_refine_ls_R_factor_gt           0.2083
_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/[σ²(Fo²)+(0.2000P)²+350.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4624
_refine_ls_wR_factor_ref         0.4721
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3855
_reflns_number_total             4516
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b02445_si_002.cif
_cod_data_source_block           4_16PF6
_cod_original_cell_volume        56669(27)
_cod_database_code               4130346
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.995
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2014/6
