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#$Date: 2019-11-25 07:42:05 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/97/4129727.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_4129727
loop_
_publ_author_name
'Ronson, Tanya K.'
'Roberts, Derrick A.'
'Black, Samuel P.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Stacking Interactions Drive Selective Self-Assembly and Self-Sorting of
 Pyrene-Based M(II)4L6 Architectures.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14502
_journal_page_last               14512
_journal_paper_doi               10.1021/jacs.5b09920
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C240 H156 N24 Zn4, 7(C2 F6 N O4 S2), 2(C6 H6), B F4, 2(C2 H3 N)'
_chemical_formula_sum            'C270 H174 B F46 N33 O28 S14 Zn4'
_chemical_formula_weight         5923.54
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   66.845(4)
_cell_length_b                   66.845(4)
_cell_length_c                   36.369(3)
_cell_measurement_reflns_used    9453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.465
_cell_measurement_theta_min      4.395
_cell_volume                     140734(17)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0971
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            150664
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        16.681
_diffrn_reflns_theta_max         16.681
_diffrn_reflns_theta_min         0.590
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             54216
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2229
_refine_ls_number_reflns         18365
_refine_ls_number_restraints     5449
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.1335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²+300.0000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3482
_refine_ls_wR_factor_ref         0.3801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9815
_reflns_number_total             18365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b09920_si_005.cif
_cod_data_source_block           tkr101_sq_d
_cod_original_cell_volume        140736(19)
_cod_database_code               4129727
_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   0.998
_shelxl_version_number           2013-2
