Synthesis, structure, and spin crossover above room temperature of a mononuclear and related dinuclear double helicate iron(ii) complexes.
Hagiwara, Hiroaki; Tanaka, Tomoko; Hora, Shiori; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17132–17140; doi:10.1039/c6dt02766k

data_7040295
_publ_section_title
;
 Synthesis, structure, and spin crossover above room temperature of a
 mononuclear and related dinuclear double helicate iron(ii) complexes.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17132
_journal_page_last               17140
_journal_paper_doi               10.1039/c6dt02766k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C22 H26 F12 Fe N10 P2'
_chemical_formula_weight         776.32
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yab'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-08-09 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;
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_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/acetonitrile'
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1291
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_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^)+(0.0700P)^2^+1.1659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4600
_reflns_number_total             7069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02766k2.cif
_cod_data_source_block           Mononuclear_1_448K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040294--7040296.cif.
;
_cod_original_cell_volume        3085.8(13)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7040295
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.908
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_shelx_res_checksum              30759