#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:00:33 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178983 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/06/4120693.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4120693
loop_
_publ_author_name
'Zhang, Teng'
'Wang, Cheng'
'Liu, Shubin'
'Wang, Jin-Liang'
'Lin, Wenbin'
_publ_section_title
;
 A biomimetic copper water oxidation catalyst with low overpotential.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              273
_journal_page_last               281
_journal_paper_doi               10.1021/ja409267p
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C10 H8 Cu N2 O3'
_chemical_formula_weight         267.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.38860(10)
_cell_length_b                   13.3722(3)
_cell_length_c                   15.5729(4)
_cell_measurement_reflns_used    1883
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.38
_cell_measurement_theta_min      4.36
_cell_volume                     913.90(4)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3785
_diffrn_reflns_theta_full        66.94
_diffrn_reflns_theta_max         66.94
_diffrn_reflns_theta_min         4.36
_exptl_absorpt_coefficient_mu    3.341
_exptl_absorpt_correction_T_max  0.8669
_exptl_absorpt_correction_T_min  0.2908
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1511
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                1424
_reflns_number_total             1511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409267p_si_002.cif
_cod_data_source_block           p212121
_cod_original_sg_symbol_H-M      'P 2(1) 2(1) 2(1)'
_cod_database_code               4120693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O2 O -0.5205(8) 0.0639(2) 0.5427(2) 0.0375(8) Uani 1 1 d .
H11 H 0.17(2) 0.357(4) 0.446(5) 0.12(3) Uiso 1 1 d D
C10 C -0.3936(12) 0.0027(3) 0.4925(3) 0.0364(12) Uani 1 1 d .
Cu1 Cu 0.06124(15) 0.16374(4) 0.45000(4) 0.0274(2) Uani 1 1 d .
N2 N -0.1667(9) 0.0354(3) 0.4387(2) 0.0277(8) Uani 1 1 d .
N1 N 0.2636(9) 0.1143(3) 0.3425(2) 0.0291(9) Uani 1 1 d .
C1 C 0.4791(12) 0.1628(3) 0.2957(3) 0.0332(10) Uani 1 1 d .
C6 C -0.0552(13) -0.0254(3) 0.3754(3) 0.0357(11) Uani 1 1 d .
C5 C 0.1644(12) 0.0227(3) 0.3178(3) 0.0316(10) Uani 1 1 d .
C2 C 0.5723(15) 0.1216(4) 0.2178(3) 0.0458(13) Uani 1 1 d .
H2 H 0.7022 0.1578 0.1823 0.055 Uiso 1 1 calc R
C3 C 0.4763(13) 0.0291(5) 0.1927(3) 0.0480(14) Uani 1 1 d .
H3 H 0.5528 -0.0002 0.1430 0.058 Uiso 1 1 calc R
C4 C 0.2655(14) -0.0199(4) 0.2419(3) 0.0480(14) Uani 1 1 d .
H4 H 0.1902 -0.0817 0.2244 0.058 Uiso 1 1 calc R
C7 C -0.1545(13) -0.1226(4) 0.3674(3) 0.0430(13) Uani 1 1 d .
H7 H -0.0840 -0.1629 0.3230 0.052 Uiso 1 1 calc R
O1 O 0.5892(10) 0.2473(3) 0.3228(2) 0.0494(10) Uani 1 1 d .
O3 O 0.3147(8) 0.2852(2) 0.45606(19) 0.0300(6) Uani 1 1 d D
C8 C -0.3609(13) -0.1591(4) 0.4266(4) 0.0496(14) Uani 1 1 d .
H8 H -0.4177 -0.2260 0.4244 0.060 Uiso 1 1 calc R
C9 C -0.4821(13) -0.0991(3) 0.4878(3) 0.0393(12) Uani 1 1 d .
H9 H -0.6229 -0.1247 0.5266 0.047 Uiso 1 1 calc R
H10 H 0.504(17) 0.276(5) 0.387(4) 0.07(2) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
O2 C10 N2 119.5(4) .
O2 C10 C9 122.2(5) .
N2 C10 C9 118.2(4) .
O3 Cu1 O3 89.35(8) 4_456
O3 Cu1 N2 95.13(15) 4_456
O3 Cu1 N2 175.24(15) .
O3 Cu1 N1 171.86(15) 4_456
O3 Cu1 N1 93.55(15) .
N2 Cu1 N1 82.22(16) .
C6 N2 C10 120.7(4) .
C6 N2 Cu1 113.3(3) .
C10 N2 Cu1 125.7(3) .
C5 N1 C1 120.2(4) .
C5 N1 Cu1 113.1(3) .
C1 N1 Cu1 126.7(3) .
O1 C1 N1 120.0(4) .
O1 C1 C2 121.2(5) .
N1 C1 C2 118.8(5) .
N2 C6 C7 120.9(5) .
N2 C6 C5 114.5(4) .
C7 C6 C5 124.6(5) .
N1 C5 C4 120.7(5) .
N1 C5 C6 115.7(4) .
C4 C5 C6 123.6(5) .
C3 C2 C1 121.2(5) .
C2 C3 C4 118.9(5) .
C3 C4 C5 119.8(5) .
C6 C7 C8 118.7(5) .
Cu1 O3 Cu1 129.77(15) 4_556
C9 C8 C7 121.2(5) .
C8 C9 C10 119.8(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C10 1.262(6) .
C10 N2 1.372(6) .
C10 C9 1.418(6) .
Cu1 O3 1.943(3) 4_456
Cu1 O3 1.971(3) .
Cu1 N2 1.995(3) .
Cu1 N1 2.007(4) .
N2 C6 1.368(6) .
N1 C5 1.356(6) .
N1 C1 1.359(6) .
C1 O1 1.300(6) .
C1 C2 1.394(6) .
C6 C7 1.376(7) .
C6 C5 1.466(7) .
C5 C4 1.385(6) .
C2 C3 1.364(8) .
C3 C4 1.368(8) .
C7 C8 1.381(8) .
O3 Cu1 1.943(3) 4_556
C8 C9 1.354(8) .
