Self-assembly of a porous metallo-[5]rotaxane.
Wong, Kevin Kei Gwan; Hoyas Pérez, Nadia; White, Andrew J. P.; Lewis, James E. M.; Chemical communications (Cambridge, England) 56 (2020) 10453–10456; doi:10.1039/d0cc04780e

data_7127004
_publ_section_title
;
 Self-assembly of a porous metallo-[5]rotaxane.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10453
_journal_page_last               10456
_journal_paper_doi               10.1039/d0cc04780e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C37 H28 N4 O2, C32 H28 N4 O4, 3.5(C2 H4 Cl2)'
_chemical_formula_sum            'C76 H70 Cl7 N8 O6'
_chemical_formula_weight         1439.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-05 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.122(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_measurement_theta_min      2.6670
_cell_volume                     14986.2(10)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54115
_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         2.388
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.321
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       blocks
_exptl_crystal_F_000             5992
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         30190
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+1.7657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13679
_reflns_number_total             30190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04780e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7127004.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127004
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              64113
_shelx_hkl_checksum              34711
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