Effect of Ligand Topology on the Reactivity of Chiral Tetradentate Aminopyridine Manganese Complexes
Lin, Jin; Miao, Chengxia; Wang, Fang; Yang, Peiju; Sun, Qiangsheng; Sun, Wei; ACS Catalysis  (2020) 11857–11863; doi:10.1021/acscatal.0c02634

data_4518093
_publ_section_title
;
 Effect of Ligand Topology on the Reactivity of Chiral Tetradentate
 Aminopyridine Manganese Complexes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              11857
_journal_page_last               11863
_journal_paper_doi               10.1021/acscatal.0c02634
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_sum            'C53 H76 Cl2 F6 Mn N4 O9 S2'
_chemical_formula_weight         1217.13
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90
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_cell_length_b                   18.048(8)
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_cell_measurement_reflns_used    9897
_cell_measurement_temperature    153(2)
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_cell_measurement_theta_min      2.45
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.978
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_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.998
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_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
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_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6435
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 1969 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4861
_reflns_number_total             5283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c02634_si_004.cif
_cod_data_source_block           20_a
_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/ACS/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_original_cell_volume        6086(6)
_cod_database_code               4518093
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              62988
_shelx_hkl_checksum              47792