Copper(I) Nitro Complex with an Anionic [HB(3,5-Me2Pz)3]-Ligand: A Synthetic Model for the Copper Nitrite Reductase Active Site
Sodio C. N. Hsu; Yu-Lun Chang; Wan-Jung Chuang; Hsing-Yin Chen; I-Jung Lin; Michael Y. Chiang; Chai-Lin Kao; Hsuan-Ying Chen; Inorganic Chemistry 51 (2012) 9297–9308; doi:10.1021/ic300932a

data_4330162
_publ_section_title
;
 Copper(I) Nitro Complex with an Anionic [HB(3,5-Me2Pz)3]-Ligand: A
 Synthetic Model for the Copper Nitrite Reductase Active Site
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9297
_journal_page_last               9308
_journal_paper_doi               10.1021/ic300932a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C67 H85 B Cu N8 O7 P2'
_chemical_formula_weight         1250.72
_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                95.1540(10)
_cell_angle_beta                 93.3660(10)
_cell_angle_gamma                106.0460(10)
_cell_formula_units_Z            2
_cell_length_a                   9.78990(10)
_cell_length_b                   13.9485(2)
_cell_length_c                   25.4657(3)
_cell_measurement_reflns_used    93045
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3315.76(7)
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_collection       'COLLECT (Nonius BV)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24468
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995) 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0086(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         15157
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1192P)^2^+0.9035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                10614
_reflns_number_total             15157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300932a_si_002_2.cif
_cod_data_source_block           compound3
_cod_database_code               4330162