Coordination of NO2− ligand to Cu(i) ion in an O,O-bidentate fashion that evolves NO gas upon protonation: a model reaction relevant to the denitrification process
Chen, Chi-Shian; Yeh, Wen-Yann; Chemical Communications 46 (2010) 3098–3100; doi:10.1039/b927513d

data_7105510
_publ_section_title
;
 Coordination of NO2&#x2212; ligand to Cu(i) ion in an O,O-bidentate
 fashion that evolves NO gas upon protonation: a model reaction
 relevant to the denitrification process
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              3098
_journal_page_last               3100
_journal_paper_doi               10.1039/b927513d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C87 H68 B2 Cl2 Cu2 F8 N6 P4'
_chemical_formula_sum            'C87 H68 B2 Cl2 Cu2 F8 N6 P4'
_chemical_formula_weight         1692.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                98.7830(10)
_cell_angle_beta                 93.5300(10)
_cell_angle_gamma                101.6710(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8700(2)
_cell_length_b                   15.1448(2)
_cell_length_c                   23.0511(3)
_cell_measurement_reflns_used    47609
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     4328.60(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52637
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.7359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.103
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         15746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+4.2037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2385
_refine_ls_wR_factor_ref         0.2540
_reflns_number_gt                10956
_reflns_number_total             15746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927513d.txt
_cod_data_source_block           7389
_cod_original_cell_volume        4328.59(10)
_cod_database_code               7105510