#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:37:26 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/55/7055573.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_7055573
loop_
_publ_author_name
'Sanyal, Ria'
'Kundu, Priyanka'
'Rychagova, Elena'
'Zhigulin, Grigory'
'Ketkov, Sergey'
'Ghosh, Bipinbihari'
'Chattopadhyay, Shyamal Kumar'
'Zangrando, Ennio'
'Das, Debasis'
_publ_section_title
;
 Catecholase activity of Mannich-based dinuclear CuIIcomplexes with
 theoretical modeling: new insight into the solvent role in the catalytic
 cycle
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6623
_journal_paper_doi               10.1039/C6NJ00105J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C20 H35 Cl Cu2 N2 O6, 2(Cl O4), C H4 O'
_chemical_formula_sum            'C21 H39 Cl3 Cu2 N2 O15'
_chemical_formula_weight         792.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-05-05 deposited with the CCDC.
2016-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5500(8)
_cell_length_b                   29.977(2)
_cell_length_c                   9.1440(10)
_cell_measurement_reflns_used    886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.60
_cell_measurement_theta_min      2.20
_cell_volume                     3166.0(5)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.03 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0360
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            9871
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.921
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3242
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0770
_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)+(0.1382P)²+4.8212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2279
_reflns_number_total             3242
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj00105j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055573--7055576.cif.
;
_cod_database_code               7055573
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu Cu 0.12518(6) 0.12558(2) 0.22849(10) 0.0510(3) Uani 1 1 d . . .
N1 N 0.2441(4) 0.07813(14) 0.2097(6) 0.0442(11) Uani 1 1 d . . .
Cl1 Cl 0.0000 -0.11056(10) 0.2500 0.137(2) Uani 1 2 d S T P
O1 O 0.0000 0.0834(2) 0.2500 0.070(2) Uani 1 2 d S T P
O2 O 0.0000 0.1657(2) 0.2500 0.073(2) Uani 1 2 d DS T P
H22 H 0.0000 0.1940(7) 0.2500 0.109 Uiso 1 2 d DS U P
O3 O 0.2255(4) 0.15878(14) 0.0810(6) 0.0687(13) Uani 1 1 d . . .
O4 O 0.2039(5) 0.13359(18) 0.4408(6) 0.0783(15) Uani 1 1 d . . .
C1 C 0.0000 0.0389(3) 0.2500 0.0474(19) Uani 1 2 d S T P
C2 C 0.0972(5) 0.01540(19) 0.1979(7) 0.0497(14) Uani 1 1 d . . .
C3 C 0.0973(6) -0.0303(2) 0.2035(8) 0.0573(17) Uani 1 1 d . . .
H3 H 0.1626 -0.0464 0.1761 0.069 Uiso 1 1 calc R U .
C4 C 0.0000 -0.0517(3) 0.2500 0.066(3) Uani 1 2 d S T P
C5 C 0.2002(5) 0.03946(19) 0.1282(8) 0.0539(15) Uani 1 1 d . . .
H5A H 0.2628 0.0182 0.1166 0.065 Uiso 1 1 calc R U .
H5B H 0.1776 0.0493 0.0313 0.065 Uiso 1 1 calc R U .
C6 C 0.3452(5) 0.0975(2) 0.1262(9) 0.0609(17) Uani 1 1 d . . .
H6A H 0.3958 0.1135 0.1929 0.073 Uiso 1 1 calc R U .
H6B H 0.3894 0.0737 0.0812 0.073 Uiso 1 1 calc R U .
C7 C 0.3020(6) 0.1287(2) 0.0106(8) 0.0624(18) Uani 1 1 d . . .
H7A H 0.3660 0.1448 -0.0335 0.075 Uiso 1 1 calc R U .
H7B H 0.2617 0.1123 -0.0654 0.075 Uiso 1 1 calc R U .
C8 C 0.1883(8) 0.1955(3) -0.0068(12) 0.104(3) Uani 1 1 d . . .
H8A H 0.1296 0.1857 -0.0738 0.156 Uiso 1 1 calc R U .
H8B H 0.2530 0.2072 -0.0606 0.156 Uiso 1 1 calc R U .
H8C H 0.1572 0.2185 0.0551 0.156 Uiso 1 1 calc R U .
C9 C 0.2814(6) 0.0653(2) 0.3595(8) 0.0654(18) Uani 1 1 d . . .
H9A H 0.3513 0.0474 0.3539 0.078 Uiso 1 1 calc R U .
H9B H 0.2216 0.0474 0.4053 0.078 Uiso 1 1 calc R U .
C10 C 0.3042(6) 0.1068(2) 0.4520(9) 0.071(2) Uani 1 1 d . . .
H10A H 0.3182 0.0986 0.5531 0.085 Uiso 1 1 calc R U .
H10B H 0.3713 0.1228 0.4156 0.085 Uiso 1 1 calc R U .
C11 C 0.2090(9) 0.1738(3) 0.5232(12) 0.110(3) Uani 1 1 d . . .
H11A H 0.2476 0.1964 0.4670 0.164 Uiso 1 1 calc R U .
H11B H 0.2510 0.1686 0.6122 0.164 Uiso 1 1 calc R U .
H11C H 0.1319 0.1835 0.5460 0.164 Uiso 1 1 calc R U .
Cl3 Cl 0.5000 0.22390(10) 0.2500 0.0884(10) Uani 1 2 d S T P
O9 O 0.4889(7) 0.1977(4) 0.3740(14) 0.187(5) Uani 1 1 d . . .
O10 O 0.5908(17) 0.2488(5) 0.2735(13) 0.313(13) Uani 1 1 d . . .
Cl2 Cl 0.5000 0.04760(9) 0.7500 0.0616(6) Uani 1 2 d DS T P
O5 O 0.5000 0.0939(4) 0.7500 0.191(8) Uani 1 2 d DS T P
O6 O 0.6210(9) 0.0424(5) 0.709(2) 0.117(5) Uani 0.5 1 d D . P
O7 O 0.4389(17) 0.0285(6) 0.646(2) 0.150(9) Uani 0.5 1 d D . P
O8 O 0.492(3) 0.0308(7) 0.8832(18) 0.30(3) Uani 0.5 1 d D . P
C1M C 0.023(6) 0.2863(10) 0.258(8) 0.124(18) Uani 0.5 1 d . . P
O1M O 0.0273(14) 0.2544(5) 0.344(2) 0.116(5) Uani 0.5 1 d . . P
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'
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'
N N 0.0061 0.0033 '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'
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
O2 Cu O1 80.4(2) . .
O2 Cu N1 173.7(2) . .
O1 Cu N1 93.3(2) . .
O2 Cu O3 101.12(18) . .
O1 Cu O3 144.40(16) . .
N1 Cu O3 84.22(18) . .
O2 Cu O4 99.09(15) . .
O1 Cu O4 107.27(15) . .
N1 Cu O4 82.3(2) . .
O3 Cu O4 107.6(2) . .
O2 Cu Cu 39.49(16) . 4
O1 Cu Cu 40.89(14) . 4
N1 Cu Cu 134.22(13) . 4
O3 Cu Cu 130.73(14) . 4
O4 Cu Cu 107.24(15) . 4
C5 N1 C9 111.3(4) . .
C5 N1 C6 108.3(5) . .
C9 N1 C6 110.0(5) . .
C5 N1 Cu 111.7(3) . .
C9 N1 Cu 107.8(4) . .
C6 N1 Cu 107.6(3) . .
C1 O1 Cu 130.89(14) . 4
C1 O1 Cu 130.90(14) . .
Cu O1 Cu 98.2(3) 4 .
Cu O2 Cu 101.0(3) . 4
Cu O2 H22 129.49(16) . .
Cu O2 H22 129.49(16) 4 .
C7 O3 C8 115.0(6) . .
C7 O3 Cu 110.1(4) . .
C8 O3 Cu 125.3(4) . .
C10 O4 C11 114.1(6) . .
C10 O4 Cu 110.4(4) . .
C11 O4 Cu 126.1(6) . .
O1 C1 C2 120.0(4) . 4
O1 C1 C2 120.0(4) . .
C2 C1 C2 119.9(7) 4 .
C3 C2 C1 119.2(6) . .
C3 C2 C5 119.1(5) . .
C1 C2 C5 121.6(5) . .
C4 C3 C2 118.8(6) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C3 123.8(8) . 4
C3 C4 Cl1 118.1(4) . .
C3 C4 Cl1 118.1(4) 4 .
N1 C5 C2 115.4(5) . .
N1 C5 H5A 108.4 . .
C2 C5 H5A 108.4 . .
N1 C5 H5B 108.4 . .
C2 C5 H5B 108.4 . .
H5A C5 H5B 107.5 . .
C7 C6 N1 109.8(5) . .
C7 C6 H6A 109.7 . .
N1 C6 H6A 109.7 . .
C7 C6 H6B 109.7 . .
N1 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
O3 C7 C6 106.5(6) . .
O3 C7 H7A 110.4 . .
C6 C7 H7A 110.4 . .
O3 C7 H7B 110.4 . .
C6 C7 H7B 110.4 . .
H7A C7 H7B 108.6 . .
O3 C8 H8A 109.5 . .
O3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C10 110.4(5) . .
N1 C9 H9A 109.6 . .
C10 C9 H9A 109.6 . .
N1 C9 H9B 109.6 . .
C10 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
O4 C10 C9 106.3(5) . .
O4 C10 H10A 110.5 . .
C9 C10 H10A 110.5 . .
O4 C10 H10B 110.5 . .
C9 C10 H10B 110.5 . .
H10A C10 H10B 108.7 . .
O4 C11 H11A 109.5 . .
O4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O10 Cl3 O10 110.1(19) . 4_655
O10 Cl3 O9 112.7(9) . 4_655
O10 Cl3 O9 105.4(7) 4_655 4_655
O10 Cl3 O9 105.4(7) . .
O10 Cl3 O9 112.7(9) 4_655 .
O9 Cl3 O9 110.9(13) 4_655 .
O7 Cl2 O7 128.3(17) . 4_656
O7 Cl2 O8 37.3(11) . 4_656
O7 Cl2 O8 117.6(10) 4_656 4_656
O7 Cl2 O8 117.6(10) . .
O7 Cl2 O8 37.3(11) 4_656 .
O8 Cl2 O8 135(2) 4_656 .
O7 Cl2 O5 115.8(9) . .
O7 Cl2 O5 115.8(9) 4_656 .
O8 Cl2 O5 112.4(11) 4_656 .
O8 Cl2 O5 112.4(11) . .
O7 Cl2 O6 67.8(9) . 4_656
O7 Cl2 O6 106.5(8) 4_656 4_656
O8 Cl2 O6 105.1(9) 4_656 4_656
O8 Cl2 O6 70.0(10) . 4_656
O5 Cl2 O6 96.2(6) . 4_656
O7 Cl2 O6 106.5(8) . .
O7 Cl2 O6 67.8(9) 4_656 .
O8 Cl2 O6 70.0(10) 4_656 .
O8 Cl2 O6 105.1(9) . .
O5 Cl2 O6 96.2(6) . .
O6 Cl2 O6 167.6(12) 4_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O2 1.891(4) .
Cu O1 1.930(4) .
Cu N1 1.985(4) .
Cu O3 2.038(4) .
Cu O4 2.157(5) .
Cu Cu 2.9183(13) 4
N1 C5 1.468(7) .
N1 C9 1.487(9) .
N1 C6 1.511(7) .
Cl1 C4 1.764(9) .
O1 C1 1.334(10) .
O1 Cu 1.930(4) 4
O2 Cu 1.891(4) 4
O2 H22 0.85(2) .
O3 C7 1.417(7) .
O3 C8 1.430(8) .
O4 C10 1.413(9) .
O4 C11 1.421(9) .
C1 C2 1.409(7) 4
C1 C2 1.409(7) .
C2 C3 1.372(8) .
C2 C5 1.530(8) .
C3 C4 1.361(8) .
C3 H3 0.9300 .
C4 C3 1.361(8) 4
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.497(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.529(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
Cl3 O10 1.305(12) .
Cl3 O10 1.306(12) 4_655
Cl3 O9 1.386(9) 4_655
Cl3 O9 1.386(9) .
Cl2 O7 1.313(11) .
Cl2 O7 1.313(11) 4_656
Cl2 O8 1.321(13) 4_656
Cl2 O8 1.321(13) .
Cl2 O5 1.389(12) .
Cl2 O6 1.455(9) 4_656
Cl2 O6 1.455(9) .
C1M O1M 1.46(4) 4
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Cu O2 Cu 0.0 . 4
O3 Cu O2 Cu 143.82(17) . 4
O4 Cu O2 Cu -106.13(15) . 4
Cu O1 C1 C2 -15.2(3) 4 4
Cu O1 C1 C2 164.8(3) . 4
Cu O1 C1 C2 164.8(3) 4 .
Cu O1 C1 C2 -15.2(3) . .
O1 C1 C2 C3 177.7(5) . .
C2 C1 C2 C3 -2.3(5) 4 .
O1 C1 C2 C5 -5.4(7) . .
C2 C1 C2 C5 174.6(7) 4 .
C1 C2 C3 C4 4.5(9) . .
C5 C2 C3 C4 -172.5(5) . .
C2 C3 C4 C3 -2.3(5) . 4
C2 C3 C4 Cl1 177.7(5) . .
C9 N1 C5 C2 58.7(6) . .
C6 N1 C5 C2 179.7(5) . .
Cu N1 C5 C2 -61.9(6) . .
C3 C2 C5 N1 -135.3(6) . .
C1 C2 C5 N1 47.8(8) . .
C5 N1 C6 C7 84.4(6) . .
C9 N1 C6 C7 -153.8(6) . .
Cu N1 C6 C7 -36.6(6) . .
C8 O3 C7 C6 171.0(6) . .
Cu O3 C7 C6 -40.8(6) . .
N1 C6 C7 O3 51.4(7) . .
C5 N1 C9 C10 -168.9(5) . .
C6 N1 C9 C10 71.0(7) . .
Cu N1 C9 C10 -46.0(6) . .
C11 O4 C10 C9 178.9(7) . .
Cu O4 C10 C9 -32.5(6) . .
N1 C9 C10 O4 52.4(7) . .
