#------------------------------------------------------------------------------
#$Date: 2019-11-03 14:01:36 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221594 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/85/4128512.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_4128512
loop_
_publ_author_name
'Carné-Sánchez, Arnau'
'Albalad, Jorge'
'Grancha, Thais'
'Imaz, Inhar'
'Juanhuix, Judith'
'Larpent, Patrick'
'Furukawa, Shuhei'
'Maspoch, Daniel'
_publ_section_title
;
 Postsynthetic Covalent and Coordination Functionalization of
 Rhodium(II)-Based Metal-Organic Polyhedra.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4094
_journal_page_last               4102
_journal_paper_doi               10.1021/jacs.8b13593
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C240 H180 N12 O144 Rh24, 8(C4 H9 N O)'
_chemical_formula_sum            'C272 H252 N20 O152 Rh24'
_chemical_formula_weight         8702.78
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.080(5)
_cell_length_b                   31.080(5)
_cell_length_c                   31.250(5)
_cell_measurement_reflns_used    6741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      1
_cell_volume                     30186(8)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'PILATUS DECTRIS 6M'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70192
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            194980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.766
_diffrn_reflns_theta_min         0.924
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_description       Octahedra
_exptl_crystal_F_000             10624
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.141
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.377
_refine_ls_extinction_coef       0.00173(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         18195
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0901
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.2704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15797
_reflns_number_total             18195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b13593_si_003.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        30186.4
_cod_database_code               4128512
_shelx_shelxl_version_number     2018/1
_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.
;
