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_1560499
_publ_section_title
;
 Desymmetrised pentaporphyrinic gears mounted on metallo-organic anchors
;
_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            'C57 H43 Cl3 N6 Ni'
_chemical_formula_weight         977.03
_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   geom
_atom_sites_solution_primary     'dual space'
_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                90
_cell_angle_beta                 91.407(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4132(9)
_cell_length_b                   16.3463(12)
_cell_length_c                   31.800(3)
_cell_measurement_reflns_used    6129
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.57
_cell_volume                     4891.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1447
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            78257
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.492
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7365
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         8617
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0755P)^2^+7.3288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5174
_reflns_number_total             8617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06379g3.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 1560499--1560500.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560499
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              94592
_shelx_hkl_checksum              44173