#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306329.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_4306329
loop_
_publ_author_name
'Chandan Mukherjee'
'Thomas Weyhermüller'
'Eberhard Bothe'
'Phalguni Chaudhuri'
_publ_section_title
;
Targeted Oxidase Reactivity with a New Redox-Active Ligand Incorporating
N2O2 Donor Atoms. Complexes of Cu(II), Ni(II), Pd(II), Fe(III), and V(V)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11620
_journal_page_last               11632
_journal_paper_doi               10.1021/ic8011734
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40 H48 Cu N2 O2'
_chemical_formula_weight         652.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.55(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4200(6)
_cell_length_b                   18.5916(14)
_cell_length_c                   19.784(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3394.7(5)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '669 images at 1.0 deg ω, 115 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45253
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque, irregular'
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0494P)²+9.7644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                4792
_reflns_number_total             6630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011734_si_001_2.cif
_cod_data_source_block           1
_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 'None' changed to
'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+9.7644P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+9.7644P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4306329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.35178(5) 0.13190(2) 0.10344(2) 0.01395(14) Uani 1 d . . .
O1 O 0.4919(2) 0.05726(13) 0.13353(12) 0.0123(5) Uani 1 d . . .
C2 C 0.4451(4) 0.01141(18) 0.17322(17) 0.0092(7) Uani 1 d . . .
C3 C 0.5131(4) -0.05675(18) 0.19227(18) 0.0102(7) Uani 1 d . . .
C4 C 0.4568(4) -0.0978(2) 0.23852(18) 0.0131(7) Uani 1 d . . .
H4 H 0.5012 -0.1429 0.2518 0.016 Uiso 1 calc R . .
C5 C 0.3357(4) -0.07717(18) 0.26809(17) 0.0105(7) Uani 1 d . . .
C6 C 0.2648(4) -0.01455(18) 0.24636(17) 0.0100(7) Uani 1 d . . .
H6 H 0.1822 -0.0008 0.2640 0.012 Uiso 1 calc R . .
C7 C 0.3142(4) 0.02980(18) 0.19757(17) 0.0092(7) Uani 1 d . . .
N8 N 0.2478(3) 0.08884(16) 0.16754(14) 0.0100(6) Uani 1 d . . .
C9 C 0.1271(4) 0.11992(18) 0.18794(18) 0.0113(7) Uani 1 d . . .
C10 C 0.1319(4) 0.1367(2) 0.25753(18) 0.0142(7) Uani 1 d . . .
H10 H 0.2171 0.1261 0.2907 0.017 Uiso 1 calc R . .
C11 C 0.0158(4) 0.1682(2) 0.27882(19) 0.0157(8) Uani 1 d . . .
H11 H 0.0215 0.1798 0.3260 0.019 Uiso 1 calc R . .
C12 C -0.1097(4) 0.18286(19) 0.2304(2) 0.0160(8) Uani 1 d . . .
H12 H -0.1906 0.2043 0.2446 0.019 Uiso 1 calc R . .
C13 C -0.1168(4) 0.16637(19) 0.16198(19) 0.0133(8) Uani 1 d . . .
H13 H -0.2039 0.1759 0.1297 0.016 Uiso 1 calc R . .
C14 C 0.0006(4) 0.13585(19) 0.13850(18) 0.0107(7) Uani 1 d . . .
C15 C -0.0232(4) 0.11685(18) 0.06385(18) 0.0098(7) Uani 1 d . . .
C16 C -0.1483(4) 0.07663(19) 0.03716(19) 0.0137(8) Uani 1 d . . .
H16 H -0.2067 0.0597 0.0678 0.016 Uiso 1 calc R . .
C17 C -0.1887(4) 0.0611(2) -0.0323(2) 0.0195(9) Uani 1 d . . .
H17 H -0.2722 0.0326 -0.0486 0.023 Uiso 1 calc R . .
C18 C -0.1076(4) 0.0871(2) -0.0780(2) 0.0174(8) Uani 1 d . . .
H18 H -0.1364 0.0775 -0.1259 0.021 Uiso 1 calc R . .
C19 C 0.0165(4) 0.1274(2) -0.05330(18) 0.0131(7) Uani 1 d . . .
H19 H 0.0716 0.1455 -0.0849 0.016 Uiso 1 calc R . .
C20 C 0.0617(4) 0.14177(18) 0.01754(18) 0.0104(7) Uani 1 d . . .
N21 N 0.1949(3) 0.17725(15) 0.04120(14) 0.0093(6) Uani 1 d . . .
C22 C 0.2420(4) 0.23263(18) 0.00690(17) 0.0099(7) Uani 1 d . . .
C23 C 0.1535(4) 0.27823(19) -0.04146(17) 0.0103(7) Uani 1 d . . .
H23 H 0.0526 0.2690 -0.0544 0.012 Uiso 1 calc R . .
C24 C 0.2124(4) 0.33565(19) -0.06981(18) 0.0119(7) Uani 1 d . . .
C25 C 0.3634(4) 0.34864(19) -0.04876(18) 0.0128(8) Uani 1 d . . .
H25 H 0.4031 0.3887 -0.0683 0.015 Uiso 1 calc R . .
C26 C 0.4565(4) 0.30668(19) -0.00159(18) 0.0111(7) Uani 1 d . . .
C27 C 0.3961(4) 0.24576(18) 0.02647(17) 0.0089(7) Uani 1 d . . .
O28 O 0.4731(2) 0.20069(13) 0.06932(12) 0.0120(5) Uani 1 d . . .
C29 C 0.6441(4) -0.08026(19) 0.16226(19) 0.0130(8) Uani 1 d . . .
C30 C 0.6035(4) -0.0783(2) 0.08204(19) 0.0156(8) Uani 1 d . . .
H30A H 0.6874 -0.0930 0.0630 0.023 Uiso 1 calc R . .
H30B H 0.5749 -0.0294 0.0667 0.023 Uiso 1 calc R . .
H30C H 0.5228 -0.1113 0.0659 0.023 Uiso 1 calc R . .
C31 C 0.6908(4) -0.1572(2) 0.1837(2) 0.0210(9) Uani 1 d . . .
H31A H 0.7749 -0.1703 0.1641 0.032 Uiso 1 calc R . .
H31B H 0.6108 -0.1904 0.1665 0.032 Uiso 1 calc R . .
H31C H 0.7165 -0.1602 0.2341 0.032 Uiso 1 calc R . .
C32 C 0.7730(4) -0.0299(2) 0.18900(19) 0.0140(8) Uani 1 d . . .
H32A H 0.8566 -0.0450 0.1699 0.021 Uiso 1 calc R . .
H32B H 0.7977 -0.0323 0.2395 0.021 Uiso 1 calc R . .
H32C H 0.7465 0.0195 0.1746 0.021 Uiso 1 calc R . .
C33 C 0.2858(4) -0.1266(2) 0.3209(2) 0.0171(8) Uani 1 d . . .
C34 C 0.4172(5) -0.1546(3) 0.3725(2) 0.0318(11) Uani 1 d . . .
H34A H 0.3844 -0.1859 0.4062 0.048 Uiso 1 calc R . .
H34B H 0.4712 -0.1139 0.3965 0.048 Uiso 1 calc R . .
H34C H 0.4801 -0.1819 0.3480 0.048 Uiso 1 calc R . .
C35 C 0.1889(5) -0.0868(2) 0.3624(2) 0.0265(10) Uani 1 d . . .
H35A H 0.1038 -0.0675 0.3309 0.040 Uiso 1 calc R . .
H35B H 0.2435 -0.0472 0.3881 0.040 Uiso 1 calc R . .
H35C H 0.1575 -0.1202 0.3948 0.040 Uiso 1 calc R . .
C36 C 0.2007(5) -0.1899(2) 0.2828(3) 0.0367(12) Uani 1 d . . .
H36A H 0.1173 -0.1716 0.2495 0.055 Uiso 1 calc R . .
H36B H 0.1667 -0.2212 0.3162 0.055 Uiso 1 calc R . .
H36C H 0.2637 -0.2174 0.2584 0.055 Uiso 1 calc R . .
C37 C 0.1141(4) 0.3846(2) -0.12162(19) 0.0162(8) Uani 1 d . . .
C38 C 0.1973(4) 0.4450(2) -0.1488(2) 0.0236(9) Uani 1 d . . .
H38A H 0.1298 0.4746 -0.1814 0.035 Uiso 1 calc R . .
H38B H 0.2701 0.4242 -0.1722 0.035 Uiso 1 calc R . .
H38C H 0.2456 0.4749 -0.1102 0.035 Uiso 1 calc R . .
C39 C 0.0389(4) 0.3385(2) -0.1829(2) 0.0230(9) Uani 1 d . . .
H39A H -0.0239 0.3690 -0.2166 0.034 Uiso 1 calc R . .
H39B H -0.0195 0.3012 -0.1664 0.034 Uiso 1 calc R . .
H39C H 0.1122 0.3157 -0.2047 0.034 Uiso 1 calc R . .
C40 C -0.0007(5) 0.4188(2) -0.0864(2) 0.0305(11) Uani 1 d . . .
H40A H -0.0632 0.4505 -0.1191 0.046 Uiso 1 calc R . .
H40B H 0.0474 0.4469 -0.0464 0.046 Uiso 1 calc R . .
H40C H -0.0594 0.3809 -0.0711 0.046 Uiso 1 calc R . .
C41 C 0.6191(4) 0.3246(2) 0.02084(19) 0.0133(8) Uani 1 d . . .
C42 C 0.6570(4) 0.3964(2) -0.0100(2) 0.0208(9) Uani 1 d . . .
H42A H 0.6010 0.4352 0.0056 0.031 Uiso 1 calc R . .
H42B H 0.6334 0.3935 -0.0605 0.031 Uiso 1 calc R . .
H42C H 0.7607 0.4061 0.0053 0.031 Uiso 1 calc R . .
C43 C 0.6590(4) 0.3326(2) 0.1001(2) 0.0188(8) Uani 1 d . . .
H43A H 0.6369 0.2877 0.1218 0.028 Uiso 1 calc R . .
H43B H 0.6027 0.3719 0.1146 0.028 Uiso 1 calc R . .
H43C H 0.7626 0.3432 0.1142 0.028 Uiso 1 calc R . .
C44 C 0.7085(4) 0.2645(2) -0.0039(2) 0.0182(8) Uani 1 d . . .
H44A H 0.6859 0.2184 0.0155 0.027 Uiso 1 calc R . .
H44B H 0.8120 0.2749 0.0113 0.027 Uiso 1 calc R . .
H44C H 0.6848 0.2619 -0.0544 0.027 Uiso 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'
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
N21 Cu1 N8 100.23(12) . . ?
N21 Cu1 O1 155.12(11) . . ?
N8 Cu1 O1 84.49(11) . . ?
N21 Cu1 O28 85.30(11) . . ?
N8 Cu1 O28 157.41(11) . . ?
O1 Cu1 O28 99.72(10) . . ?
C2 O1 Cu1 111.5(2) . . ?
O1 C2 C3 123.5(3) . . ?
O1 C2 C7 117.5(3) . . ?
C3 C2 C7 119.0(3) . . ?
C4 C3 C2 116.9(3) . . ?
C4 C3 C29 123.0(3) . . ?
C2 C3 C29 120.0(3) . . ?
C3 C4 C5 124.5(3) . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C33 121.8(3) . . ?
C4 C5 C33 119.6(3) . . ?
C5 C6 C7 120.2(3) . . ?
N8 C7 C6 126.2(3) . . ?
N8 C7 C2 113.4(3) . . ?
C6 C7 C2 120.4(3) . . ?
C7 N8 C9 122.8(3) . . ?
C7 N8 Cu1 112.3(2) . . ?
C9 N8 Cu1 124.5(2) . . ?
C10 C9 N8 120.3(3) . . ?
C10 C9 C14 119.3(3) . . ?
N8 C9 C14 120.4(3) . . ?
C11 C10 C9 121.5(3) . . ?
C10 C11 C12 119.3(3) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 C14 122.0(3) . . ?
C13 C14 C9 117.8(3) . . ?
C13 C14 C15 116.8(3) . . ?
C9 C14 C15 125.1(3) . . ?
C16 C15 C20 118.2(3) . . ?
C16 C15 C14 116.5(3) . . ?
C20 C15 C14 125.0(3) . . ?
C17 C16 C15 121.9(3) . . ?
C16 C17 C18 120.0(3) . . ?
C17 C18 C19 119.6(3) . . ?
C18 C19 C20 121.2(3) . . ?
C19 C20 C15 119.1(3) . . ?
C19 C20 N21 119.4(3) . . ?
C15 C20 N21 121.4(3) . . ?
C22 N21 C20 123.2(3) . . ?
C22 N21 Cu1 111.6(2) . . ?
C20 N21 Cu1 121.8(2) . . ?
N21 C22 C23 125.8(3) . . ?
N21 C22 C27 113.9(3) . . ?
C23 C22 C27 120.2(3) . . ?
C24 C23 C22 120.6(3) . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 C37 119.6(3) . . ?
C25 C24 C37 122.0(3) . . ?
C26 C25 C24 124.3(3) . . ?
C25 C26 C27 117.4(3) . . ?
C25 C26 C41 122.0(3) . . ?
C27 C26 C41 120.6(3) . . ?
O28 C27 C26 123.3(3) . . ?
O28 C27 C22 117.6(3) . . ?
C26 C27 C22 119.1(3) . . ?
C27 O28 Cu1 111.2(2) . . ?
C31 C29 C3 111.5(3) . . ?
C31 C29 C32 108.1(3) . . ?
C3 C29 C32 109.5(3) . . ?
C31 C29 C30 107.6(3) . . ?
C3 C29 C30 109.6(3) . . ?
C32 C29 C30 110.6(3) . . ?
C34 C33 C36 109.9(4) . . ?
C34 C33 C5 110.0(3) . . ?
C36 C33 C5 109.0(3) . . ?
C34 C33 C35 107.1(3) . . ?
C36 C33 C35 108.9(3) . . ?
C5 C33 C35 111.8(3) . . ?
C38 C37 C24 112.8(3) . . ?
C38 C37 C39 108.7(3) . . ?
C24 C37 C39 108.5(3) . . ?
C38 C37 C40 108.2(3) . . ?
C24 C37 C40 109.1(3) . . ?
C39 C37 C40 109.5(3) . . ?
C44 C41 C42 108.5(3) . . ?
C44 C41 C26 109.1(3) . . ?
C42 C41 C26 111.6(3) . . ?
C44 C41 C43 110.9(3) . . ?
C42 C41 C43 106.9(3) . . ?
C26 C41 C43 109.8(3) . . ?
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 N21 1.919(3) . ?
Cu1 N8 1.925(3) . ?
Cu1 O1 1.925(2) . ?
Cu1 O28 1.925(2) . ?
O1 C2 1.295(4) . ?
C2 C3 1.436(5) . ?
C2 C7 1.452(5) . ?
C3 C4 1.377(5) . ?
C3 C29 1.536(5) . ?
C4 C5 1.434(5) . ?
C5 C6 1.368(5) . ?
C5 C33 1.535(5) . ?
C6 C7 1.417(5) . ?
C7 N8 1.342(4) . ?
N8 C9 1.405(4) . ?
C9 C10 1.403(5) . ?
C9 C14 1.413(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.392(5) . ?
C12 C13 1.376(5) . ?
C13 C14 1.403(5) . ?
C14 C15 1.491(5) . ?
C15 C16 1.406(5) . ?
C15 C20 1.410(5) . ?
C16 C17 1.380(5) . ?
C17 C18 1.382(5) . ?
C18 C19 1.392(5) . ?
C19 C20 1.406(5) . ?
C20 N21 1.412(4) . ?
N21 C22 1.356(4) . ?
C22 C23 1.418(5) . ?
C22 C27 1.445(5) . ?
C23 C24 1.373(5) . ?
C24 C25 1.420(5) . ?
C24 C37 1.534(5) . ?
C25 C26 1.386(5) . ?
C26 C27 1.429(5) . ?
C26 C41 1.543(5) . ?
C27 O28 1.304(4) . ?
C29 C31 1.531(5) . ?
C29 C32 1.540(5) . ?
C29 C30 1.557(5) . ?
C33 C34 1.530(5) . ?
C33 C36 1.534(6) . ?
C33 C35 1.535(5) . ?
C37 C38 1.528(5) . ?
C37 C39 1.537(6) . ?
C37 C40 1.537(5) . ?
C41 C44 1.537(5) . ?
C41 C42 1.539(5) . ?
C41 C43 1.545(5) . ?
