Nitrite reduction by copper through ligand-mediated proton and electron transfer
Moore, Cameron M.; Szymczak, Nathaniel K.; Chem. Sci. 6 (2015) 3373–; doi:10.1039/C5SC00720H

data_1519424
_publ_section_title
;
 Nitrite reduction by copper through ligand-mediated proton and electron
 transfer
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3373
_journal_paper_doi               10.1039/C5SC00720H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         '2(C18 H18 Cu N4 O4), C2 H6 O'
_chemical_formula_sum            'C19 H21 Cu N4 O4.5'
_chemical_formula_weight         440.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-26 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.683(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1843(2)
_cell_length_b                   13.6819(3)
_cell_length_c                   22.5624(16)
_cell_measurement_reflns_used    47637
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      3.70
_cell_volume                     3707.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            102604
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    1.996
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1824
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.662
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+3.0990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                5797
_reflns_number_total             6790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc00720h2.cif
_cod_data_source_block           p21c
_cod_depositor_comments
'Adding full bibliography for 1519424--1519425.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1519424