#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:46:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180053 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/47/7034761.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_7034761
loop_
_publ_author_name
'Biswas, Surajit'
'Dutta, Arpan'
'Dolai, Malay'
'Bhowmick, Indrani'
'Rouzières, Mathieu'
'Clérac, Rodolphe'
'Panja, Anangamohan'
'Ali, Mahammad'
_publ_section_title
;
 Novel Cu(II)-M(II)-Cu(II) (M = Cu or Ni) trinuclear and [NaCu]
 hexanuclear complexes assembled by bi-compartmental ligands: syntheses,
 structures, magnetic and catalytic studies.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9426
_journal_page_last               9438
_journal_paper_doi               10.1039/c4dt03728f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C44 H44 Cu3 N10 O8, 2(Cl O4)'
_chemical_formula_sum            'C44 H44 Cl2 Cu3 N10 O16'
_chemical_formula_weight         1230.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-31 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.984(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9977(19)
_cell_length_b                   12.3081(8)
_cell_length_c                   15.3946(10)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      1.52
_cell_volume                     5087.6(6)
_computing_cell_refinement       'BRUKER SMART APEX II CCD'
_computing_data_collection       'BRUKER SMART APEX II CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Diamond-3.0
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'BRUKER SMART APEX-II CCD'
_diffrn_measurement_method       Multi-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  0.1068
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36446
_diffrn_reflns_theta_full        26.71
_diffrn_reflns_theta_max         26.71
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod shape'
_exptl_crystal_F_000             2508.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.0575
_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)+(0.0860P)²+1.1707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                2075
_reflns_number_total             5392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03728f2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7034760--7034762.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7034761
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 0.08515(9) 0.2500 0.0677(4) Uani 1 2 d S
Cu2 Cu 0.07278(3) 0.24291(7) 0.39853(5) 0.0763(4) Uani 1 1 d .
C13 C 0.0404(6) 0.5715(9) 0.3904(6) 0.129(4) Uani 1 1 d .
H13 H 0.0599 0.6339 0.3908 0.155 Uiso 1 1 calc R
O1 O 0.05537(16) 0.1890(3) 0.2566(3) 0.0695(12) Uani 1 1 d .
N4 N 0.0337(3) 0.3787(5) 0.3968(3) 0.0845(17) Uani 1 1 d .
C22 C 0.1237(3) 0.0373(10) 0.4211(5) 0.101(3) Uani 1 1 d D
H22 H 0.0929 0.0101 0.4324 0.121 Uiso 1 1 calc R
O4 O 0.01661(16) 0.1445(4) 0.4125(3) 0.0785(13) Uani 1 1 d .
O3 O 0.0295(3) 0.1837(5) 0.5474(4) 0.131(2) Uani 1 1 d .
N1 N 0.0457(2) -0.0323(4) 0.2360(3) 0.0723(15) Uani 1 1 d .
C1 C 0.0272(2) -0.1389(5) 0.2606(5) 0.091(2) Uani 1 1 d .
H1A H 0.0356 -0.1516 0.3226 0.109 Uiso 1 1 calc R
H1B H 0.0421 -0.1960 0.2286 0.109 Uiso 1 1 calc R
Cl1 Cl 0.84311(9) 0.6752(2) 0.32345(17) 0.1061(7) Uani 1 1 d .
C4 C 0.1591(3) 0.0674(8) 0.1515(5) 0.104(3) Uani 1 1 d .
H4 H 0.1681 0.0012 0.1285 0.124 Uiso 1 1 calc R
N2 N 0.1278(3) 0.3446(5) 0.3701(4) 0.0895(18) Uani 1 1 d .
C12 C 0.0625(5) 0.4692(8) 0.3973(4) 0.105(3) Uani 1 1 d .
N3 N 0.1259(2) 0.1392(7) 0.4168(4) 0.0870(19) Uani 1 1 d .
C8 C 0.0982(3) 0.1739(6) 0.2225(4) 0.0744(19) Uani 1 1 d .
C3 C 0.1126(3) 0.0736(7) 0.1884(4) 0.081(2) Uani 1 1 d .
C5 C 0.1905(3) 0.1516(10) 0.1482(5) 0.116(3) Uani 1 1 d .
C6 C 0.1772(3) 0.2458(9) 0.1857(5) 0.109(3) Uani 1 1 d .
H6 H 0.1989 0.3045 0.1860 0.131 Uiso 1 1 calc R
C7 C 0.1326(3) 0.2593(7) 0.2240(4) 0.086(2) Uani 1 1 d .
C10 C 0.1237(3) 0.3582(6) 0.2728(4) 0.094(2) Uani 1 1 d .
H10A H 0.0906 0.3850 0.2532 0.113 Uiso 1 1 calc R
H10B H 0.1474 0.4131 0.2588 0.113 Uiso 1 1 calc R
C16 C -0.0159(4) 0.3894(7) 0.3898(4) 0.095(2) Uani 1 1 d .
H16 H -0.0350 0.3265 0.3901 0.114 Uiso 1 1 calc R
C15 C -0.0402(4) 0.4867(9) 0.3823(5) 0.113(3) Uani 1 1 d .
H15 H -0.0748 0.4909 0.3771 0.136 Uiso 1 1 calc R
C14 C -0.0106(7) 0.5786(9) 0.3829(6) 0.133(5) Uani 1 1 d .
H14 H -0.0257 0.6467 0.3782 0.159 Uiso 1 1 calc R
C11 C 0.1170(4) 0.4502(8) 0.4109(5) 0.115(3) Uani 1 1 d .
H11A H 0.1281 0.4484 0.4729 0.139 Uiso 1 1 calc R
H11B H 0.1345 0.5083 0.3845 0.139 Uiso 1 1 calc R
C21 C 0.1599(4) -0.0419(9) 0.4117(6) 0.137(4) Uani 1 1 d .
H21 H 0.1538 -0.1159 0.4163 0.165 Uiso 1 1 calc R
C20 C 0.2046(5) -0.0012(15) 0.3952(8) 0.165(6) Uani 1 1 d .
H20 H 0.2307 -0.0476 0.3859 0.198 Uiso 1 1 calc R
C19 C 0.2108(4) 0.1075(15) 0.3925(7) 0.152(5) Uani 1 1 d .
H19 H 0.2410 0.1400 0.3840 0.182 Uiso 1 1 calc R
C18 C 0.1693(4) 0.1649(10) 0.4033(5) 0.108(3) Uani 1 1 d D
C17 C 0.1757(3) 0.2894(11) 0.4044(5) 0.127(4) Uani 1 1 d .
H17A H 0.1855 0.3136 0.4637 0.152 Uiso 1 1 calc R
H17B H 0.2018 0.3096 0.3687 0.152 Uiso 1 1 calc R
N5 N 0.0017(3) 0.1443(6) 0.4875(5) 0.0883(18) Uani 1 1 d .
O2 O -0.0382(3) 0.1054(7) 0.4975(4) 0.152(3) Uani 1 1 d .
C2 C 0.0867(3) -0.0255(6) 0.2004(4) 0.084(2) Uani 1 1 d .
H2 H 0.1004 -0.0895 0.1813 0.101 Uiso 1 1 calc R
O5 O 0.8730(3) 0.6743(7) 0.2552(4) 0.175(3) Uani 1 1 d .
O6 O 0.8077(3) 0.7545(5) 0.3154(6) 0.181(3) Uani 1 1 d .
O7 O 0.8246(3) 0.5762(5) 0.3377(7) 0.197(4) Uani 1 1 d .
O8 O 0.8768(4) 0.6999(10) 0.3990(6) 0.230(4) Uani 1 1 d .
C9 C 0.2397(3) 0.1399(11) 0.1095(6) 0.177(5) Uani 1 1 d .
H9A H 0.2656 0.1743 0.1472 0.265 Uiso 1 1 calc R
H9B H 0.2373 0.1738 0.0530 0.265 Uiso 1 1 calc R
H9C H 0.2474 0.0642 0.1037 0.265 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
N1 Cu1 N1 82.8(3) 2 .
N1 Cu1 O1 90.1(2) 2 2
N1 Cu1 O1 167.5(2) . 2
N1 Cu1 O1 167.5(2) 2 .
N1 Cu1 O1 90.1(2) . .
O1 Cu1 O1 98.7(3) 2 .
N3 Cu2 O4 98.5(3) . .
N3 Cu2 N4 162.7(3) . .
O4 Cu2 N4 96.1(3) . .
N3 Cu2 N2 83.6(3) . .
O4 Cu2 N2 173.7(2) . .
N4 Cu2 N2 82.9(3) . .
N3 Cu2 O1 91.3(2) . .
O4 Cu2 O1 80.91(17) . .
N4 Cu2 O1 100.2(2) . .
N2 Cu2 O1 93.2(2) . .
C14 C13 C12 118.9(12) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C8 O1 Cu1 125.2(4) . .
C8 O1 Cu2 108.5(4) . .
Cu1 O1 Cu2 108.59(17) . .
C16 N4 C12 119.2(8) . .
C16 N4 Cu2 127.7(6) . .
C12 N4 Cu2 113.0(7) . .
N3 C22 C21 130.7(9) . .
N3 C22 H22 114.6 . .
C21 C22 H22 114.6 . .
N5 O4 Cu2 115.1(5) . .
C2 N1 C1 119.9(6) . .
C2 N1 Cu1 126.0(5) . .
C1 N1 Cu1 113.7(4) . .
N1 C1 C1 107.6(4) . 2
N1 C1 H1A 110.2 . .
C1 C1 H1A 110.2 2 .
N1 C1 H1B 110.2 . .
C1 C1 H1B 110.2 2 .
H1A C1 H1B 108.5 . .
O7 Cl1 O6 113.2(5) . .
O7 Cl1 O5 111.8(5) . .
O6 Cl1 O5 113.2(5) . .
O7 Cl1 O8 106.0(7) . .
O6 Cl1 O8 107.6(6) . .
O5 Cl1 O8 104.3(5) . .
C5 C4 C3 123.8(9) . .
C5 C4 H4 118.1 . .
C3 C4 H4 118.1 . .
C11 N2 C10 109.1(6) . .
C11 N2 C17 116.4(8) . .
C10 N2 C17 111.9(6) . .
C11 N2 Cu2 105.6(5) . .
C10 N2 Cu2 107.8(4) . .
C17 N2 Cu2 105.5(5) . .
N4 C12 C13 120.1(11) . .
N4 C12 C11 115.4(9) . .
C13 C12 C11 124.4(11) . .
C18 N3 C22 108.1(8) . .
C18 N3 Cu2 120.4(7) . .
C22 N3 Cu2 129.2(7) . .
O1 C8 C7 119.3(7) . .
O1 C8 C3 123.6(7) . .
C7 C8 C3 117.0(7) . .
C8 C3 C2 122.7(6) . .
C8 C3 C4 118.8(7) . .
C2 C3 C4 117.9(8) . .
C4 C5 C6 116.6(8) . .
C4 C5 C9 121.5(11) . .
C6 C5 C9 121.8(10) . .
C5 C6 C7 123.6(8) . .
C5 C6 H6 118.2 . .
C7 C6 H6 118.2 . .
C8 C7 C6 120.0(8) . .
C8 C7 C10 119.2(7) . .
C6 C7 C10 120.5(8) . .
C7 C10 N2 114.9(6) . .
C7 C10 H10A 108.5 . .
N2 C10 H10A 108.5 . .
C7 C10 H10B 108.5 . .
N2 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
N4 C16 C15 124.2(9) . .
N4 C16 H16 117.9 . .
C15 C16 H16 117.9 . .
C16 C15 C14 116.4(10) . .
C16 C15 H15 121.8 . .
C14 C15 H15 121.8 . .
C13 C14 C15 121.4(11) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C12 C11 N2 108.3(7) . .
C12 C11 H11A 110.0 . .
N2 C11 H11A 110.0 . .
C12 C11 H11B 110.0 . .
N2 C11 H11B 110.0 . .
H11A C11 H11B 108.4 . .
C20 C21 C22 114.1(11) . .
C20 C21 H21 123.0 . .
C22 C21 H21 123.0 . .
C19 C20 C21 119.2(13) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C20 C19 C18 114.1(12) . .
C20 C19 H19 122.9 . .
C18 C19 H19 122.9 . .
N3 C18 C19 133.8(11) . .
N3 C18 C17 110.7(10) . .
C19 C18 C17 115.4(12) . .
N2 C17 C18 110.7(7) . .
N2 C17 H17A 109.5 . .
C18 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
O2 N5 O3 123.1(8) . .
O2 N5 O4 119.5(8) . .
O3 N5 O4 117.4(7) . .
N1 C2 C3 124.4(7) . .
N1 C2 H2 117.8 . .
C3 C2 H2 117.8 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.928(5) 2
Cu1 N1 1.928(5) .
Cu1 O1 1.961(4) 2
Cu1 O1 1.961(4) .
Cu2 N3 1.920(7) .
Cu2 O4 1.970(4) .
Cu2 N4 1.975(6) .
Cu2 N2 2.025(6) .
Cu2 O1 2.285(4) .
C13 C14 1.374(14) .
C13 C12 1.392(13) .
C13 H13 0.9300 .
O1 C8 1.331(7) .
N4 C16 1.339(9) .
N4 C12 1.357(10) .
C22 N3 1.258(10) .
C22 C21 1.397(12) .
C22 H22 0.9300 .
O4 N5 1.261(7) .
O3 N5 1.226(8) .
N1 C2 1.288(8) .
N1 C1 1.468(8) .
C1 C1 1.471(14) 2
C1 H1A 0.9700 .
C1 H1B 0.9700 .
Cl1 O7 1.344(6) .
Cl1 O6 1.363(8) .
Cl1 O5 1.390(6) .
Cl1 O8 1.432(9) .
C4 C5 1.343(11) .
C4 C3 1.433(10) .
C4 H4 0.9300 .
N2 C11 1.486(10) .
N2 C10 1.500(8) .
N2 C17 1.506(10) .
C12 C11 1.484(12) .
N3 C18 1.251(11) .
C8 C7 1.402(9) .
C8 C3 1.413(9) .
C3 C2 1.427(10) .
C5 C6 1.359(12) .
C5 C9 1.520(11) .
C6 C7 1.406(11) .
C6 H6 0.9300 .
C7 C10 1.463(10) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C16 C15 1.365(10) .
C16 H16 0.9300 .
C15 C14 1.385(13) .
C15 H15 0.9300 .
C14 H14 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C21 C20 1.355(15) .
C21 H21 0.9300 .
C20 C19 1.349(16) .
C20 H20 0.9300 .
C19 C18 1.348(14) .
C19 H19 0.9300 .
C18 C17 1.543(13) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
N5 O2 1.205(8) .
C2 H2 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
