#------------------------------------------------------------------------------
#$Date: 2017-06-16 05:09:36 +0300 (Fri, 16 Jun 2017) $
#$Revision: 197875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043335.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_7043335
loop_
_publ_author_name
'Sama, Farasha'
'Dhara, Ashish Kumar'
'Akhtar, Muammad Nadeem'
'Chen, Yan-Cong'
'Tong, Mingliang'
'Shahid, M.'
'Ansari, Istikhar A.'
'Raizada, Mukul'
'Ahmad, Musheer'
'Siddiqi, Zafar A.'
_publ_section_title
;
 Amino alcohols and benzoates-Friends or foes? Tuning nuclearity of Cu(II)
 complexes, structures, magnetism, DFT and TD-DFT studies, and catecholase
 like activities
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01571B
_journal_year                    2017
_chemical_formula_sum            'C22 H30 Cu2 N2 O8'
_chemical_formula_weight         577.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-04-28 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.706(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.866(4)
_cell_length_b                   8.1887(9)
_cell_length_c                   10.1006(12)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.30
_cell_volume                     2461.9(5)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_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  0.0497
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16780
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         2.580
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       Block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   0.739
_exptl_transmission_factor_min   0.646
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0387P)²+2.2278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1772
_reflns_number_total             2173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01571b2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__computing_data_collection' replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7043335
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.752
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.23577(2) 1.09761(4) 0.42204(3) 0.03490(13) Uani 1 1 d . .
O4 O -0.00733(9) 0.7168(5) 0.5684(3) 0.0991(11) Uani 1 1 d . .
O3 O 0.20181(7) 0.8665(2) 0.5971(2) 0.0482(5) Uani 1 1 d . .
O2 O 0.17971(7) 0.9793(3) 0.4023(2) 0.0454(5) Uani 1 1 d . .
O1 O 0.28587(6) 1.2421(2) 0.45661(19) 0.0401(5) Uani 1 1 d . .
N1 N 0.26401(8) 0.9560(3) 0.2957(2) 0.0402(6) Uani 1 1 d . .
H1A H 0.269956 0.860559 0.335504 0.048 Uiso 1 1 calc R U
H1B H 0.243867 0.937218 0.227539 0.048 Uiso 1 1 calc R U
C4 C 0.17223(10) 0.8997(3) 0.5079(3) 0.0379(7) Uani 1 1 d . .
C5 C 0.12441(10) 0.8506(3) 0.5203(3) 0.0383(7) Uani 1 1 d . .
C10 C 0.10969(10) 0.8131(4) 0.6433(3) 0.0464(7) Uani 1 1 d . .
H10 H 0.129893 0.816305 0.718415 0.056 Uiso 1 1 calc R U
C9 C 0.06563(11) 0.7713(5) 0.6560(3) 0.0599(9) Uani 1 1 d . .
H9 H 0.056178 0.747982 0.739367 0.072 Uiso 1 1 calc R U
C8 C 0.03553(11) 0.7641(5) 0.5456(4) 0.0644(10) Uani 1 1 d . .
C7 C 0.04900(12) 0.8042(6) 0.4226(4) 0.0734(12) Uani 1 1 d . .
H7 H 0.028544 0.802018 0.348080 0.088 Uiso 1 1 calc R U
C6 C 0.09336(11) 0.8479(5) 0.4109(3) 0.0590(9) Uani 1 1 d . .
H6 H 0.102398 0.875970 0.327946 0.071 Uiso 1 1 calc R U
C11 C -0.04043(13) 0.7118(8) 0.4583(5) 0.121(2) Uani 1 1 d . .
H11A H -0.042680 0.817265 0.416866 0.181 Uiso 1 1 calc R U
H11B H -0.068954 0.682404 0.488854 0.181 Uiso 1 1 calc R U
H11C H -0.031929 0.632258 0.395210 0.181 Uiso 1 1 calc R U
C3 C 0.30595(10) 1.0142(4) 0.2413(3) 0.0469(8) Uani 1 1 d . .
H3A H 0.299055 1.104328 0.180710 0.056 Uiso 1 1 calc R U
H3B H 0.318846 0.926682 0.191961 0.056 Uiso 1 1 calc R U
C2 C 0.33951(10) 1.0693(4) 0.3528(3) 0.0448(7) Uani 1 1 d . .
H2A H 0.340258 0.989187 0.423694 0.054 Uiso 1 1 calc R U
H2B H 0.369143 1.072451 0.320091 0.054 Uiso 1 1 calc R U
C1 C 0.32936(9) 1.2346(4) 0.4091(3) 0.0460(8) Uani 1 1 d . .
H1C H 0.351688 1.259703 0.481419 0.055 Uiso 1 1 calc R U
H1D H 0.331551 1.316784 0.340769 0.055 Uiso 1 1 calc R U
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'
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'
O O 0.0106 0.0060 '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'
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
O1 Cu1 O2 170.39(8) . .
O1 Cu1 O1 76.31(8) . 7_576
O2 Cu1 O1 94.24(8) . 7_576
O1 Cu1 N1 96.43(9) . .
O2 Cu1 N1 92.95(9) . .
O1 Cu1 N1 172.46(9) 7_576 .
O1 Cu1 Cu1 38.45(5) . 7_576
O2 Cu1 Cu1 132.07(6) . 7_576
O1 Cu1 Cu1 37.86(5) 7_576 7_576
N1 Cu1 Cu1 134.85(7) . 7_576
C8 O4 C11 118.2(3) . .
C4 O2 Cu1 112.13(18) . .
C1 O1 Cu1 129.25(17) . .
C1 O1 Cu1 127.03(17) . 7_576
Cu1 O1 Cu1 103.70(8) . 7_576
C3 N1 Cu1 118.09(19) . .
C3 N1 H1A 107.8 . .
Cu1 N1 H1A 107.8 . .
C3 N1 H1B 107.8 . .
Cu1 N1 H1B 107.8 . .
H1A N1 H1B 107.1 . .
O3 C4 O2 123.6(3) . .
O3 C4 C5 120.5(3) . .
O2 C4 C5 115.9(3) . .
C6 C5 C10 118.1(3) . .
C6 C5 C4 121.3(3) . .
C10 C5 C4 120.6(3) . .
C9 C10 C5 121.0(3) . .
C9 C10 H10 119.5 . .
C5 C10 H10 119.5 . .
C8 C9 C10 120.2(3) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C9 C8 O4 115.6(3) . .
C9 C8 C7 120.1(3) . .
O4 C8 C7 124.3(3) . .
C8 C7 C6 119.4(3) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C5 C6 C7 121.2(3) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
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 . .
N1 C3 C2 110.3(2) . .
N1 C3 H3A 109.6 . .
C2 C3 H3A 109.6 . .
N1 C3 H3B 109.6 . .
C2 C3 H3B 109.6 . .
H3A C3 H3B 108.1 . .
C1 C2 C3 114.0(3) . .
C1 C2 H2A 108.8 . .
C3 C2 H2A 108.8 . .
C1 C2 H2B 108.8 . .
C3 C2 H2B 108.8 . .
H2A C2 H2B 107.6 . .
O1 C1 C2 112.5(2) . .
O1 C1 H1C 109.1 . .
C2 C1 H1C 109.1 . .
O1 C1 H1D 109.1 . .
C2 C1 H1D 109.1 . .
H1C C1 H1D 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9171(18) .
Cu1 O2 1.9307(19) .
Cu1 O1 1.9425(18) 7_576
Cu1 N1 1.965(2) .
Cu1 Cu1 3.0351(7) 7_576
O4 C8 1.375(4) .
O4 C11 1.427(5) .
O3 C4 1.239(4) .
O2 C4 1.285(3) .
O1 C1 1.422(3) .
N1 C3 1.487(4) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
C4 C5 1.499(4) .
C5 C6 1.383(4) .
C5 C10 1.386(4) .
C10 C9 1.376(4) .
C10 H10 0.9300 .
C9 C8 1.375(5) .
C9 H9 0.9300 .
C8 C7 1.377(5) .
C7 C6 1.387(4) .
C7 H7 0.9300 .
C6 H6 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C3 C2 1.514(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C2 C1 1.509(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
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
Cu1 O2 C4 O3 -18.1(3) .
Cu1 O2 C4 C5 160.55(18) .
O3 C4 C5 C6 -163.2(3) .
O2 C4 C5 C6 18.1(4) .
O3 C4 C5 C10 19.5(4) .
O2 C4 C5 C10 -159.2(3) .
C6 C5 C10 C9 1.3(5) .
C4 C5 C10 C9 178.6(3) .
C5 C10 C9 C8 0.9(6) .
C10 C9 C8 O4 178.3(4) .
C10 C9 C8 C7 -2.3(6) .
C11 O4 C8 C9 178.1(5) .
C11 O4 C8 C7 -1.3(7) .
C9 C8 C7 C6 1.6(7) .
O4 C8 C7 C6 -179.1(4) .
C10 C5 C6 C7 -2.0(5) .
C4 C5 C6 C7 -179.3(3) .
C8 C7 C6 C5 0.6(6) .
Cu1 N1 C3 C2 50.3(3) .
N1 C3 C2 C1 -76.9(3) .
Cu1 O1 C1 C2 -16.3(4) .
Cu1 O1 C1 C2 161.9(2) 7_576
C3 C2 C1 O1 57.1(4) .
