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_7124976
_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            'C29 H44 Br3 Fe N5'
_chemical_formula_weight         758.27
_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   difmap
_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                64.813(3)
_cell_angle_beta                 81.091(2)
_cell_angle_gamma                81.046(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0331(9)
_cell_length_b                   13.3181(12)
_cell_length_c                   14.1000(13)
_cell_measurement_reflns_used    5593
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.47
_cell_volume                     1675.9(3)
_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 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32196
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
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_diffrn_reflns_theta_max         28.179
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.052
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6811
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-blue
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_exptl_crystal_description       cut-block
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_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0893
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_gilb222_0m
_cod_database_code               7124976
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.642
_shelxl_version_number           2013-4
_shelx_res_checksum              73821