#------------------------------------------------------------------------------
#$Date: 2017-08-05 21:40:16 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/62/4126266.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_4126266
loop_
_publ_author_name
'Ronson, Tanya K.'
'Meng, Wenjing'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Design Principles for the Optimization of Guest Binding in
 Aromatic-Paneled Fe(II)4L6 Cages.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9698
_journal_page_last               9707
_journal_paper_doi               10.1021/jacs.7b05202
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C228 H156 Fe4 N24, 7(Sb F6), C6 H14 O, C2 F6 N O4 S2'
_chemical_formula_sum            'C236 H170 F48 Fe4 N25 O5 S2 Sb7'
_chemical_formula_weight         5487.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.830(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.5373(6)
_cell_length_b                   36.1722(6)
_cell_length_c                   50.1922(16)
_cell_measurement_reflns_used    51129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.7360
_cell_measurement_theta_min      1.5040
_cell_volume                     57965(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
Diamond GDA
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Pilatus 2M 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  0.1435
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            227088
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        16.726
_diffrn_reflns_theta_max         16.726
_diffrn_reflns_theta_min         1.520
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.4305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       needle
_exptl_crystal_F_000             21808
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5436
_refine_ls_number_reflns         35262
_refine_ls_number_restraints     17655
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.1160
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1876P)²+294.9799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3146
_refine_ls_wR_factor_ref         0.3310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26310
_reflns_number_total             35262
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b05202_si_006.cif
_cod_data_source_block           tkr48_sqd
_cod_depositor_comments
'Adding full bibliography for 4126266--4126308.cif.'
_cod_original_cell_volume        57964(3)
_cod_database_code               4126266
_shelx_shelxl_version_number     2014/7
_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   0.920
_shelx_estimated_absorpt_t_max   0.992
_platon_squeeze_void_probe_radius 1.20
