#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:12:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306064.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_4306064
loop_
_publ_author_name
'Chandan Mukherjee'
'Ulrich Pieper'
'Eberhard Bothe'
'Vinzenz Bachler'
'Eckhard Bill'
'Thomas Weyhermüller'
'Phalguni Chaudhuri'
_publ_section_title
;
Ligand-Derived Oxidase Activity. Catalytic Aerial Oxidation of Alcohols
(Including Methanol) by Cu(II)-Diradical Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8943
_journal_page_last               8956
_journal_paper_doi               10.1021/ic8009767
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40 H46 Cl4 Cu N2 O2'
_chemical_formula_weight         792.13
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.543(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1419(8)
_cell_length_b                   10.2848(6)
_cell_length_c                   15.3145(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1910.5(2)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Siemens SMART CCD-Detector'
_diffrn_measurement_method
'images taken at 0.3 deg. stepwise rotation in omega, 20 sec./frame'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15776
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0380
_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)+(0.0455P)²+0.4808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3014
_reflns_number_total             4265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8009767_si_001_4.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306064
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.0000 0.01628(11) Uani 1 2 d S . .
Cl1 Cl 0.77513(5) 0.49451(6) 0.13297(4) 0.03306(16) Uani 1 1 d . . .
Cl2 Cl 0.52793(5) 0.24631(6) 0.36370(4) 0.02940(16) Uani 1 1 d . . .
O1 O 0.58814(12) -0.13153(15) -0.04921(10) 0.0199(3) Uani 1 1 d . . .
N1 N 0.63032(14) 0.03214(17) 0.07512(12) 0.0160(4) Uani 1 1 d . . .
C1 C 0.68480(17) -0.1431(2) -0.00985(14) 0.0153(4) Uani 1 1 d . . .
C2 C 0.76149(17) -0.2416(2) -0.03128(13) 0.0154(4) Uani 1 1 d . . .
C3 C 0.86211(18) -0.2397(2) 0.01369(14) 0.0168(5) Uani 1 1 d . . .
H3 H 0.9140 -0.3051 0.0003 0.020 Uiso 1 1 calc R . .
C4 C 0.89425(17) -0.1462(2) 0.07941(13) 0.0148(5) Uani 1 1 d . . .
C5 C 0.81958(17) -0.0537(2) 0.10148(14) 0.0158(5) Uani 1 1 d . . .
H5 H 0.8389 0.0086 0.1454 0.019 Uiso 1 1 calc R . .
C6 C 0.71297(17) -0.0501(2) 0.05898(14) 0.0150(4) Uani 1 1 d . . .
C7 C 0.64381(17) 0.1385(2) 0.13396(14) 0.0158(5) Uani 1 1 d . . .
C8 C 0.70237(17) 0.2485(2) 0.11003(14) 0.0191(5) Uani 1 1 d . . .
H8 H 0.7395 0.2500 0.0567 0.023 Uiso 1 1 calc R . .
C9 C 0.70570(18) 0.3554(2) 0.16479(15) 0.0200(5) Uani 1 1 d . . .
C10 C 0.65375(18) 0.3567(2) 0.24367(14) 0.0206(5) Uani 1 1 d . . .
H10 H 0.6578 0.4304 0.2810 0.025 Uiso 1 1 calc R . .
C11 C 0.59577(18) 0.2466(2) 0.26602(14) 0.0189(5) Uani 1 1 d . . .
C12 C 0.58925(18) 0.1374(2) 0.21229(14) 0.0177(5) Uani 1 1 d . . .
H12 H 0.5483 0.0634 0.2287 0.021 Uiso 1 1 calc R . .
C13 C 0.73031(18) -0.3404(2) -0.10370(15) 0.0194(5) Uani 1 1 d . . .
C14 C 0.7113(2) -0.2680(2) -0.19141(15) 0.0249(5) Uani 1 1 d . . .
H14A H 0.6953 -0.3311 -0.2382 0.037 Uiso 1 1 calc R . .
H14B H 0.7776 -0.2186 -0.2044 0.037 Uiso 1 1 calc R . .
H14C H 0.6488 -0.2082 -0.1873 0.037 Uiso 1 1 calc R . .
C15 C 0.8216(2) -0.4416(2) -0.11439(16) 0.0279(6) Uani 1 1 d . . .
H15A H 0.7992 -0.5024 -0.1611 0.042 Uiso 1 1 calc R . .
H15B H 0.8340 -0.4894 -0.0595 0.042 Uiso 1 1 calc R . .
H15C H 0.8898 -0.3975 -0.1294 0.042 Uiso 1 1 calc R . .
C16 C 0.62430(19) -0.4135(2) -0.08121(16) 0.0256(5) Uani 1 1 d . . .
H16A H 0.6068 -0.4788 -0.1264 0.038 Uiso 1 1 calc R . .
H16B H 0.5632 -0.3517 -0.0785 0.038 Uiso 1 1 calc R . .
H16C H 0.6356 -0.4567 -0.0245 0.038 Uiso 1 1 calc R . .
C17 C 1.01009(17) -0.1550(2) 0.12324(14) 0.0171(5) Uani 1 1 d . . .
C18 C 1.0426(2) -0.0276(2) 0.16923(18) 0.0291(6) Uani 1 1 d . . .
H18A H 1.1192 -0.0331 0.1918 0.044 Uiso 1 1 calc R . .
H18B H 0.9942 -0.0125 0.2178 0.044 Uiso 1 1 calc R . .
H18C H 1.0351 0.0445 0.1275 0.044 Uiso 1 1 calc R . .
C19 C 1.01206(19) -0.2653(2) 0.19104(16) 0.0254(5) Uani 1 1 d . . .
H19A H 1.0867 -0.2739 0.2176 0.038 Uiso 1 1 calc R . .
H19B H 0.9904 -0.3470 0.1623 0.038 Uiso 1 1 calc R . .
H19C H 0.9604 -0.2452 0.2365 0.038 Uiso 1 1 calc R . .
C20 C 1.09707(18) -0.1839(3) 0.05600(16) 0.0249(5) Uani 1 1 d . . .
H20A H 1.1705 -0.1851 0.0853 0.037 Uiso 1 1 calc R . .
H20B H 1.0944 -0.1163 0.0108 0.037 Uiso 1 1 calc R . .
H20C H 1.0819 -0.2688 0.0289 0.037 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 3_655 . ?
O1 Cu1 N1 84.13(7) 3_655 3_655 ?
O1 Cu1 N1 95.86(7) . 3_655 ?
O1 Cu1 N1 95.87(7) 3_655 . ?
O1 Cu1 N1 84.14(7) . . ?
N1 Cu1 N1 180.0 3_655 . ?
C1 O1 Cu1 113.16(13) . . ?
C6 N1 C7 122.34(18) . . ?
C6 N1 Cu1 112.28(14) . . ?
C7 N1 Cu1 125.03(14) . . ?
O1 C1 C2 122.93(19) . . ?
O1 C1 C6 117.06(19) . . ?
C2 C1 C6 120.00(19) . . ?
C3 C2 C1 116.74(19) . . ?
C3 C2 C13 123.68(19) . . ?
C1 C2 C13 119.55(19) . . ?
C2 C3 C4 124.6(2) . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 C17 122.58(19) . . ?
C3 C4 C17 118.87(18) . . ?
C4 C5 C6 120.3(2) . . ?
N1 C6 C5 127.1(2) . . ?
N1 C6 C1 113.21(19) . . ?
C5 C6 C1 119.70(19) . . ?
C8 C7 C12 119.9(2) . . ?
C8 C7 N1 120.23(19) . . ?
C12 C7 N1 119.6(2) . . ?
C9 C8 C7 119.2(2) . . ?
C8 C9 C10 122.2(2) . . ?
C8 C9 Cl1 119.04(17) . . ?
C10 C9 Cl1 118.72(18) . . ?
C11 C10 C9 117.6(2) . . ?
C10 C11 C12 122.0(2) . . ?
C10 C11 Cl2 118.68(17) . . ?
C12 C11 Cl2 119.33(18) . . ?
C11 C12 C7 119.0(2) . . ?
C15 C13 C2 111.65(19) . . ?
C15 C13 C16 107.84(19) . . ?
C2 C13 C16 110.00(18) . . ?
C15 C13 C14 108.37(19) . . ?
C2 C13 C14 109.35(18) . . ?
C16 C13 C14 109.58(19) . . ?
C18 C17 C4 111.28(18) . . ?
C18 C17 C20 107.64(19) . . ?
C4 C17 C20 111.24(18) . . ?
C18 C17 C19 109.0(2) . . ?
C4 C17 C19 109.02(18) . . ?
C20 C17 C19 108.63(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9013(14) 3_655 ?
Cu1 O1 1.9013(14) . ?
Cu1 N1 1.9429(18) 3_655 ?
Cu1 N1 1.9429(18) . ?
Cl1 C9 1.741(2) . ?
Cl2 C11 1.740(2) . ?
O1 C1 1.301(3) . ?
N1 C6 1.344(3) . ?
N1 C7 1.422(3) . ?
C1 C2 1.424(3) . ?
C1 C6 1.452(3) . ?
C2 C3 1.376(3) . ?
C2 C13 1.539(3) . ?
C3 C4 1.434(3) . ?
C4 C5 1.367(3) . ?
C4 C17 1.534(3) . ?
C5 C6 1.423(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.392(3) . ?
C13 C15 1.535(3) . ?
C13 C16 1.543(3) . ?
C13 C14 1.544(3) . ?
C17 C18 1.531(3) . ?
C17 C20 1.537(3) . ?
C17 C19 1.537(3) . ?
