Redox-Switchable Host-Guest Complexes of Metallocenes and [8]Cycloparaphenylene
Kwon, Hyejin; Newell, Brian S.; Bruns, Carson J.; Nanoscale  (2022) –; doi:10.1039/D2NR03852H

data_1567605
_publ_section_title
;
 Redox-Switchable Host-Guest Complexes of Metallocenes and
 [8]Cycloparaphenylene
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/D2NR03852H
_journal_year                    2022
_chemical_formula_moiety         'C48 H32, C10 H10 Co, 2(F6 P) [+ solvent]'
_chemical_formula_sum            'C58 H42 Co F12 P2'
_chemical_formula_weight         1087.78
_chemical_name_common            'CoCp2 8CPP'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-02-07 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.1520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.1212(11)
_cell_length_b                   13.7764(4)
_cell_length_c                   24.9606(7)
_cell_measurement_reflns_used    9253
_cell_measurement_temperature    250.(2)
_cell_measurement_theta_max      32.1040
_cell_measurement_theta_min      2.1992
_cell_volume                     10165.4(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection
'Bruker Instrument Service V6.2.9 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material
'Bruker (2021). <i>APEX4</i>. Bruker AXS LLC, Madison, WI, USA'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      250.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 QUEST'
_diffrn_measurement_device_type  'Fixed \c'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            250138
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.38
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_type              'Siemans KFF Mo2K-90'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'translucent dark yellow'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.170
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.141
_refine_ls_extinction_coef       0.0003(3)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   2.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         9999
_refine_ls_number_restraints     626
_refine_ls_restrained_S_all      2.350
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.1332
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4156
_refine_ls_wR_factor_ref         0.4512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8364
_reflns_number_total             9999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr03852h2.cif
_cod_data_source_block           cb15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1567605
_shelx_res_checksum              88377
_shelx_fab_checksum              88036