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_7044434
_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            'C46.5 H34 Br Cl Fe N4'
_chemical_formula_weight         819.98
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-06 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.986(2)
_cell_angle_beta                 80.134(2)
_cell_angle_gamma                67.664(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4481(4)
_cell_length_b                   12.8921(4)
_cell_length_c                   13.1225(5)
_cell_measurement_reflns_used    3871
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.446
_cell_measurement_theta_min      2.245
_cell_volume                     1914.25(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20288
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.185
_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_min         1.579
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_T_max  0.8549
_exptl_absorpt_correction_T_min  0.8052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.583
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6714
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.998
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0569
_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^)+(0.1122P)^2^+3.6935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4724
_reflns_number_total             6714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02869e2.cif
_cod_data_source_block           i11097p2
_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_original_formula_sum        'C46.50 H34 Br Cl Fe N4'
_cod_database_code               7044434
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.861
_shelx_res_checksum              58129