#------------------------------------------------------------------------------
#$Date: 2017-06-16 05:09:36 +0300 (Fri, 16 Jun 2017) $
#$Revision: 197875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043338.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_7043338
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            'C26 H42 Cu2 N2 O12'
_chemical_formula_weight         701.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                 111.061(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5702(5)
_cell_length_b                   26.9513(17)
_cell_length_c                   8.0232(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.15
_cell_volume                     1527.60(17)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16092
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.824
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       Block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.792
_exptl_transmission_factor_min   0.700
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0317
_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)+(0.0442P)²+0.7101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2382
_reflns_number_total             2686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01571b2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
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               7043338
_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   0.669
_shelx_estimated_absorpt_t_max   0.801
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.3408(4) 0.36317(9) 0.2467(3) 0.0272(6) Uani 1 1 d . .
C2 C 0.1743(4) 0.32934(9) 0.1620(3) 0.0262(6) Uani 1 1 d . .
C3 C 0.0165(4) 0.33224(10) 0.2093(4) 0.0333(6) Uani 1 1 d . .
H3 H 0.009104 0.357231 0.289995 0.040 Uiso 1 1 calc R U
C4 C -0.1314(4) 0.29887(11) 0.1397(4) 0.0440(7) Uani 1 1 d . .
H4 H -0.238733 0.300632 0.174289 0.053 Uiso 1 1 calc R U
C5 C -0.1221(5) 0.26295(11) 0.0195(4) 0.0486(8) Uani 1 1 d . .
H5 H -0.222868 0.239955 -0.028013 0.058 Uiso 1 1 calc R U
C6 C 0.0327(5) 0.26062(11) -0.0308(4) 0.0461(8) Uani 1 1 d . .
H6 H 0.037554 0.236371 -0.115001 0.055 Uiso 1 1 calc R U
C7 C 0.1818(4) 0.29333(10) 0.0401(4) 0.0352(6) Uani 1 1 d . .
H7 H 0.289338 0.291240 0.005759 0.042 Uiso 1 1 calc R U
C8 C 0.3126(4) 0.50954(10) 0.1735(3) 0.0308(6) Uani 1 1 d . .
H8A H 0.210857 0.487077 0.100253 0.037 Uiso 1 1 calc R U
H8B H 0.427153 0.503372 0.144287 0.037 Uiso 1 1 calc R U
C9 C 0.2506(4) 0.56340(10) 0.1356(4) 0.0331(6) Uani 1 1 d . .
H9A H 0.253350 0.573134 0.017543 0.040 Uiso 1 1 calc R U
H9B H 0.118986 0.566939 0.131526 0.040 Uiso 1 1 calc R U
C10 C 0.5202(4) 0.62141(10) 0.2157(4) 0.0330(6) Uani 1 1 d . .
H10A H 0.596596 0.644626 0.309609 0.040 Uiso 1 1 calc R U
H10B H 0.453831 0.641048 0.106852 0.040 Uiso 1 1 calc R U
C11 C 0.6503(4) 0.58489(11) 0.1761(4) 0.0376(7) Uani 1 1 d . .
H11A H 0.578251 0.563921 0.072679 0.045 Uiso 1 1 calc R U
H11B H 0.750056 0.602684 0.147108 0.045 Uiso 1 1 calc R U
C12 C 0.2669(4) 0.63617(10) 0.3245(4) 0.0343(6) Uani 1 1 d . .
H12A H 0.185469 0.653082 0.214064 0.041 Uiso 1 1 calc R U
H12B H 0.355718 0.661130 0.400218 0.041 Uiso 1 1 calc R U
C13 C 0.1439(4) 0.61700(13) 0.4227(4) 0.0438(8) Uani 1 1 d . .
H13A H 0.082196 0.645575 0.457062 0.053 Uiso 1 1 calc R U
H13B H 0.042883 0.595980 0.340258 0.053 Uiso 1 1 calc R U
N1 N 0.3775(3) 0.59690(7) 0.2761(3) 0.0251(5) Uani 1 1 d . .
O1 O 0.3214(3) 0.39466(6) 0.3560(3) 0.0339(4) Uani 1 1 d . .
O2 O 0.4838(3) 0.35717(8) 0.2074(3) 0.0429(5) Uani 1 1 d . .
O1W O 0.9501(3) 0.48117(8) 0.2835(3) 0.0420(5) Uani 1 1 d G .
H1WA H 1.071512 0.485707 0.334209 0.063 Uiso 1 1 d G U
H1WB H 0.916242 0.455702 0.331687 0.063 Uiso 1 1 d G U
O3 O 0.3518(3) 0.50102(6) 0.3574(2) 0.0268(4) Uani 1 1 d . .
O4 O 0.7327(3) 0.55515(8) 0.3298(3) 0.0403(5) Uani 1 1 d . .
O5 O 0.2422(3) 0.58914(7) 0.5778(3) 0.0389(5) Uani 1 1 d . .
H5A H 0.322147 0.607358 0.652460 0.058 Uiso 1 1 calc R U
Cu1 Cu 0.48586(4) 0.44611(2) 0.50501(4) 0.02325(13) Uani 1 1 d . .
H4A H 0.791(5) 0.5353(13) 0.309(5) 0.049(11) 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 0.0033 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
O2 C1 O1 126.3(2) . .
O2 C1 C2 118.1(2) . .
O1 C1 C2 115.6(2) . .
C3 C2 C7 119.4(2) . .
C3 C2 C1 120.6(2) . .
C7 C2 C1 120.0(2) . .
C2 C3 C4 120.4(3) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 119.8(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C6 C5 C4 120.0(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 120.5(3) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C6 C7 C2 120.0(3) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
O3 C8 C9 107.3(2) . .
O3 C8 H8A 110.3 . .
C9 C8 H8A 110.3 . .
O3 C8 H8B 110.3 . .
C9 C8 H8B 110.3 . .
H8A C8 H8B 108.5 . .
N1 C9 C8 110.9(2) . .
N1 C9 H9A 109.5 . .
C8 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.0 . .
N1 C10 C11 112.7(2) . .
N1 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
N1 C10 H10B 109.1 . .
C11 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
O4 C11 C10 107.7(2) . .
O4 C11 H11A 110.2 . .
C10 C11 H11A 110.2 . .
O4 C11 H11B 110.2 . .
C10 C11 H11B 110.2 . .
H11A C11 H11B 108.5 . .
N1 C12 C13 113.8(2) . .
N1 C12 H12A 108.8 . .
C13 C12 H12A 108.8 . .
N1 C12 H12B 108.8 . .
C13 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O5 C13 C12 114.4(2) . .
O5 C13 H13A 108.7 . .
C12 C13 H13A 108.7 . .
O5 C13 H13B 108.7 . .
C12 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C12 N1 C10 108.2(2) . .
C12 N1 C9 111.0(2) . .
C10 N1 C9 111.6(2) . .
C12 N1 Cu1 109.74(16) . 3_666
C10 N1 Cu1 109.17(15) . 3_666
C9 N1 Cu1 107.14(15) . 3_666
C1 O1 Cu1 133.73(18) . .
H1WA O1W H1WB 109.5 . .
C8 O3 Cu1 128.91(16) . .
C8 O3 Cu1 109.00(14) . 3_666
Cu1 O3 Cu1 97.31(8) . 3_666
C11 O4 H4A 109(3) . .
C13 O5 H5A 109.5 . .
O3 Cu1 O3 82.69(8) . 3_666
O3 Cu1 O1 95.12(8) . .
O3 Cu1 O1 177.22(8) 3_666 .
O3 Cu1 N1 161.49(8) . 3_666
O3 Cu1 N1 84.64(8) 3_666 3_666
O1 Cu1 N1 97.88(8) . 3_666
O3 Cu1 Cu1 41.43(5) . 3_666
O3 Cu1 Cu1 41.26(5) 3_666 3_666
O1 Cu1 Cu1 136.52(6) . 3_666
N1 Cu1 Cu1 124.63(6) 3_666 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.242(3) .
C1 O1 1.266(3) .
C1 C2 1.505(4) .
C2 C3 1.379(4) .
C2 C7 1.393(4) .
C3 C4 1.388(4) .
C3 H3 0.9500 .
C4 C5 1.386(5) .
C4 H4 0.9500 .
C5 C6 1.371(5) .
C5 H5 0.9500 .
C6 C7 1.384(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 O3 1.416(3) .
C8 C9 1.522(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N1 1.494(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N1 1.488(3) .
C10 C11 1.505(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O4 1.414(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N1 1.485(3) .
C12 C13 1.511(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O5 1.414(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
N1 Cu1 2.048(2) 3_666
O1 Cu1 1.9579(17) .
O1W H1WA 0.8700 .
O1W H1WB 0.8701 .
O3 Cu1 1.9386(17) .
O3 Cu1 1.9451(17) 3_666
O4 H4A 0.75(3) .
O5 H5A 0.8400 .
Cu1 Cu1 2.9157(6) 3_666
