The dynamic interplay between intramolecular and intermolecular interactions in mononuclear manganese(III) SCO complexes.
Qin, Chun-Yan; Zhao, Sheng-Ze; Wu, Hua-Yu; Li, Yong-Hua; Wang, Zi-Kun; Wang, Zheng; Wang, Shi; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5899–5910; doi:10.1039/d0dt04109b

data_7707014
_publ_section_title
;
 The dynamic interplay between intramolecular and intermolecular
 interactions in mononuclear manganese(III) SCO complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5899
_journal_page_last               5910
_journal_paper_doi               10.1039/d0dt04109b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C22 H26 F2 Mn N4 O2, Cl O4'
_chemical_formula_sum            'C22 H26 Cl F2 Mn N4 O6'
_chemical_formula_weight         570.86
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_space_group_name_Hall           '-P 2ybc'
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_audit_update_record
;
2021-03-22 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.019
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_exptl_absorpt_correction_T_max  0.865
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
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_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0375
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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^)+(0.0252P)^2^+2.3561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0840
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_reflns_number_gt                3805
_reflns_number_total             4242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04109b2.cif
_cod_data_source_block           ClO4-100K_0m
_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 

 Adding full bibliography for 7707004--7707019.cif.
;
_cod_original_cell_volume        2397.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707014
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              48476