Mononuclear complexes of FeII, CoII and CoIII containing imine-based ligands of 8-aminoquinoline and 7-aminoindazole: spin state tuning of FeII complexes in solution
Sánchez-Viveros, José Manuel; Bucio-Ortega, Job; Ortiz-Pastrana, Naytzé; Olguín, Juan; New Journal of Chemistry 43 (2019) 9776–; doi:10.1039/C9NJ01622H

data_1551241
_publ_section_title
;
 Mononuclear complexes of FeII, CoII and CoIII containing imine-based
 ligands of 8-aminoquinoline and 7-aminoindazole: spin state tuning of
 FeII complexes in solution
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9776
_journal_paper_doi               10.1039/C9NJ01622H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C26 H20 B2 F8 Fe N8'
_chemical_formula_sum            'C26 H20 B2 F8 Fe N8'
_chemical_formula_weight         673.97
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-I 2ya'
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_symmetry_space_group_name_Hall  '-I 2ya'
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_audit_update_record
;
2019-03-28 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.375(3)
_cell_length_b                   12.327(3)
_cell_length_c                   17.399(4)
_cell_measurement_reflns_used    8554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.9878
_cell_measurement_theta_min      2.3789
_cell_volume                     3432.1(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
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_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS HB'
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent red'
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/Diethylether'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.5768
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.343
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0995P)^2^+0.6067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2117
_reflns_number_total             3536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01622h2.cif
_cod_data_source_block           JMSV01sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1551241--1551243.cif.
;
_cod_original_cell_volume        3431.9(13)
_cod_database_code               1551241
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              97763
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