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#$Date: 2019-11-26 06:12:33 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/29/4132936.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_4132936
loop_
_publ_author_name
'Rizzuto, Felix J.'
'Ramsay, William J.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Otherwise Unstable Structures Self-Assemble in the Cavities of
 Cuboctahedral Coordination Cages.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11502
_journal_page_last               11509
_journal_paper_doi               10.1021/jacs.8b07494
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'(Cd13 Rh12 C518.6 N91.3 O50 H333.3), 24(C B11 H12), 2(C F3 S O3), 34(C2 H3 N), 38(C6 H6)'
_chemical_formula_sum
'C840.6 H951.3 B264 Cd13 F6 N125.3 O56 Rh12 S2'
_chemical_formula_weight         19433.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 107.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   52.809(11)
_cell_length_b                   37.841(8)
_cell_length_c                   55.765(11)
_cell_measurement_reflns_used    55254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3383961556
_cell_measurement_theta_min      1.06175036091
_cell_volume                     106551(4)
_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
;
GDA 8.44, generic data acquisition software
;
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            432597
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        22.502
_diffrn_reflns_theta_max         22.502
_diffrn_reflns_theta_min         0.652
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.912323137346
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.040: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             39560
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.508
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6913
_refine_ls_number_reflns         76150
_refine_ls_number_restraints     19211
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1161
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+1200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3411
_refine_ls_wR_factor_ref         0.3745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                55249
_reflns_number_total             76150
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b07494_si_003.cif
_cod_data_source_block           c2c_sq
_cod_original_cell_volume        106548(41)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum
'C840.60 H951.30 B264 Cd13 F6 N125.30 O56 Rh12 S2'
_cod_database_code               4132936
_shelx_shelxl_version_number     2016/6
_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   0.969
_shelx_estimated_absorpt_t_max   0.982
_platon_squeeze_void_probe_radius 1.20
