Structure-function correlations in mononuclear manganese(iii) spin crossover systems with a big conjugated hexadentate Schiff-base ligand.
Zhao, Sheng-Ze; Qin, Chun-Yan; Wang, Shi; Yamashita, Masahiro; Li, Yong-Hua; Huang, Wei; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4293–4305; doi:10.1039/c9dt04882k

data_7703644
_publ_section_title
;
 Structure-function correlations in mononuclear manganese(iii) spin
 crossover systems with a big conjugated hexadentate Schiff-base ligand.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4293
_journal_page_last               4305
_journal_paper_doi               10.1039/c9dt04882k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30 H32 As F6 Mn N4 O2'
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_space_group_name_Hall           '-P 2ybc'
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_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
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_cell_length_b                   48.72(2)
_cell_length_c                   22.888(10)
_cell_measurement_reflns_used    9386
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.14
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_cell_volume                     8680(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            brown
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_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_R_factor_gt           0.0456
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+10.0858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11583
_reflns_number_total             15305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04882k2.cif
_cod_data_source_block           111_CCDC2
_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 7703640--7703647.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C90 H96 As3 F18 Mn3 N12 O6'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     2173.36
_cod_database_code               7703644
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              27511