Mechanistic Study of Nitrite Reduction on Iron(II) Complexes of Methylated N-Confused Porphyrins
Ching, Wei-Min; Chen, Peter Ping-Yu; Hung, Chen-Hsiung; Dalton Trans.  (2017) –; doi:10.1039/C7DT02869E

data_7044433
_publ_section_title
;
 Mechanistic Study of Nitrite Reduction on Iron(II) Complexes of
 Methylated N-Confused Porphyrins
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02869E
_journal_year                    2017
_chemical_formula_sum            'C46 H31 Cl2 Fe N5 O'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2017-10-02 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
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_cell_angle_gamma                68.874(2)
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_cell_measurement_reflns_used    2135
_cell_measurement_temperature    150(2)
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_cell_volume                     1826.35(15)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -17
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
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_exptl_crystal_description       plate
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0576P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4176
_reflns_number_total             6385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02869e2.cif
_cod_data_source_block           i10573-auto_a
_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.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7044433
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              50450