Nitrite reduction by a pyridinediimine complex with a proton-responsive secondary coordination sphere.
Kwon, Yubin M.; Delgado, Mayra; Zakharov, Lev N.; Seda, Takele; Gilbertson, John D.; Chemical communications (Cambridge, England) 52 (2016) 11016–11019; doi:10.1039/c6cc05962g

data_7124977
_publ_section_title
;
 Nitrite reduction by a pyridinediimine complex with a proton-responsive
 secondary coordination sphere.
;
_journal_issue                   73
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11016
_journal_page_last               11019
_journal_paper_doi               10.1039/c6cc05962g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C27 H40 F6 Fe N6 O2 P'
_chemical_formula_weight         681.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-07-19 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                112.855(4)
_cell_angle_beta                 90.553(4)
_cell_angle_gamma                99.918(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4876(5)
_cell_length_b                   12.8367(7)
_cell_length_c                   16.0181(9)
_cell_measurement_reflns_used    3732
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.37
_cell_measurement_theta_min      3.80
_cell_volume                     1578.52(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20827
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.004
_diffrn_source                   'Incoatex I\mS'
_exptl_absorpt_coefficient_mu    4.937
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       plate
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.140
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_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0610
_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^)+(0.1196P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4094
_reflns_number_total             5531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc05962g2.cif
_cod_data_source_block           cu_gilbr246_0m
_cod_database_code               7124977
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.790
_shelxl_version_number           2013-4
_shelx_res_checksum              72455