Desymmetrised pentaporphyrinic gears mounted on metallo-organic anchors
Abid, Seifallah; Gisbert, Yohan; Kojima, Mitsuru; Saffon-Merceron, Nathalie; Cuny, Jérôme; Kammerer, Claire; Rapenne, Gwénaël; Chemical Science 12 (2021) 4709–4721; doi:10.1039/D0SC06379G

data_1560500
_publ_section_title
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 Desymmetrised pentaporphyrinic gears mounted on metallo-organic anchors
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_journal_issue                   13
_journal_name_full               'Chemical Science'
_journal_page_first              4709
_journal_page_last               4721
_journal_paper_doi               10.1039/D0SC06379G
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C127 H101 B Br4 N12 Ni Ru S3'
_chemical_formula_weight         2381.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-22 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                75.720(3)
_cell_angle_beta                 89.677(3)
_cell_angle_gamma                66.509(3)
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_cell_length_b                   19.1492(7)
_cell_length_c                   24.8626(10)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      58.73
_cell_measurement_theta_min      3.00
_cell_volume                     6787.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
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_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            125825
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.541
_diffrn_reflns_theta_max         65.541
_diffrn_reflns_theta_min         2.610
_diffrn_source                   'Incoatec microfocus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00054(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1511
_refine_ls_number_reflns         23204
_refine_ls_number_restraints     757
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0587
_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/[\s^2^(Fo^2^)+(0.0914P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14105
_reflns_number_total             23204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06379g3.cif
_cod_data_source_block           13
_cod_depositor_comments
'Adding full bibliography for 1560499--1560500.cif.'
_cod_database_code               1560500
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.855
_exptl_absorpt_special_details
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_shelx_res_checksum              78787
_shelx_hkl_checksum              51880
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