Ammonia reactivity with ferriotetrylenes: a structural snapshot of a highly dynamic process.
Cao, Phuong Anh; Phung, Alice C.; Schwirzke, Ella L.; Fettinger, James C.; Rusmore, Theo A. H.; Mears, Kristian L.; Vasko, Petra; Power, Philip P.; Chemical communications (Cambridge, England) 61 (2025) 19092–19095; doi:10.1039/d5cc04597e

data_7135288
_publ_section_title
;
 Ammonia reactivity with ferriotetrylenes: a structural snapshot of a
 highly dynamic process.
;
_journal_issue                   96
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              19092
_journal_page_last               19095
_journal_paper_doi               10.1039/d5cc04597e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C37 H42 Fe O2 Pb'
_chemical_formula_sum            'C37 H42 Fe O2 Pb'
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_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2023-03-14 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   18.0566(8)
_cell_length_c                   21.6854(9)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    130(2)
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_cell_volume                     3285.1(3)
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_collection       'Apex3 (2019.11-0) (Bruker, 2019)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_diffrn_ambient_temperature      130(2)
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_diffrn_measurement_device_type  'Bruker Photon2 CMOS'
_diffrn_measurement_method       '\f and \w scans'
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_exptl_absorpt_coefficient_mu    5.590
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       Rod
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_refine_diff_density_min         -1.415
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_refine_ls_abs_structure_details
; 
 Flack x determined using 2743 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.013(3)
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     24
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_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^)+(0.0241P)^2^+10.2867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6799
_reflns_number_total             7520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04597e3.cif
_cod_data_source_block           ACP136AFMI
_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/current/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7135288
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.730
_shelx_res_checksum              55971