#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:36:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180512 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/81/7218104.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_7218104
loop_
_publ_author_name
'Baruah, Jubaraj Bikash'
'Kirillov, Alexander M.'
'Nath, Jayanta K.'
_publ_section_title
;
 Unusual solvent-mediated hydrolysis of dicarboxylate monoester ligands in
 copper(II) complexes toward simultaneous crystallization of new
 dicarboxylate derivatives
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA05776G
_journal_year                    2014
_chemical_formula_moiety         'C38 H34 Cu N8 O8'
_chemical_formula_sum            'C38 H34 Cu N8 O8'
_chemical_formula_weight         794.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 125.233(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5178(13)
_cell_length_b                   26.117(4)
_cell_length_c                   9.9434(16)
_cell_measurement_temperature    296(2)
_cell_volume                     1806.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14930
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.1598
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+50.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3678
_refine_ls_wR_factor_ref         0.3781
_reflns_number_gt                2035
_reflns_number_total             3210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra05776g2.cif
_cod_data_source_block           Complex3
_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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7218104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.992(3) 0.9519(5) -0.2749(18) 0.049(4) Uani 1 1 d .
H1 H 0.9814 0.9839 -0.3204 0.058 Uiso 1 1 calc R
Cu1 Cu 1.0000 1.0000 0.0000 0.0370(7) Uani 1 2 d SD
N1 N 1.0047(19) 0.9448(4) -0.1380(13) 0.039(3) Uani 1 1 d .
O1 O 0.9319(19) 0.9242(4) 0.3592(13) 0.060(3) Uani 1 1 d .
C2 C 1.008(3) 0.8696(5) -0.2424(19) 0.061(5) Uani 1 1 d .
H2 H 1.0125 0.8346 -0.2577 0.073 Uiso 1 1 calc R
N2 N 0.996(2) 0.9076(4) -0.3413(16) 0.054(4) Uani 1 1 d .
H2A H 0.9913 0.9040 -0.4294 0.065 Uiso 1 1 calc R
O2 O 0.9986(18) 0.9324(4) 0.1726(12) 0.053(3) Uani 1 1 d D
C3 C 1.011(3) 0.8921(5) -0.1162(18) 0.048(4) Uani 1 1 d .
H3 H 1.0172 0.8751 -0.0311 0.057 Uiso 1 1 calc R
N3 N 0.7106(18) 1.0002(4) -0.1435(14) 0.040(3) Uani 1 1 d .
O3 O 0.7340(19) 0.8386(5) 0.1099(14) 0.068(3) Uani 1 1 d .
C4 C 0.580(3) 1.0335(6) -0.146(2) 0.061(5) Uani 1 1 d .
H4 H 0.6172 1.0615 -0.0756 0.074 Uiso 1 1 calc R
N4 N 0.409(2) 1.0217(5) -0.2528(18) 0.059(4) Uani 1 1 d .
H4A H 0.3096 1.0379 -0.2728 0.070 Uiso 1 1 calc R
O4 O 0.593(2) 0.8462(7) 0.252(2) 0.113(6) Uani 1 1 d D
C5 C 0.406(3) 0.9788(6) -0.332(2) 0.057(4) Uani 1 1 d .
H5 H 0.2977 0.9619 -0.4173 0.068 Uiso 1 1 calc R
C6 C 0.582(3) 0.9662(7) -0.268(2) 0.064(5) Uani 1 1 d .
H6 H 0.6189 0.9379 -0.3002 0.077 Uiso 1 1 calc R
C7 C 1.007(2) 0.9105(5) 0.2874(16) 0.039(3) Uani 1 1 d .
C8 C 1.145(2) 0.8648(6) 0.3656(19) 0.048(4) Uani 1 1 d .
C9 C 1.320(3) 0.8664(9) 0.397(2) 0.092(8) Uani 1 1 d .
H9 H 1.3406 0.8911 0.3409 0.111 Uiso 1 1 calc R
C10 C 1.471(3) 0.8353(9) 0.501(3) 0.082(6) Uani 1 1 d .
H10 H 1.5943 0.8429 0.5316 0.099 Uiso 1 1 calc R
C11 C 1.439(3) 0.7938(11) 0.560(3) 0.101(9) Uani 1 1 d .
H11 H 1.5365 0.7701 0.6219 0.121 Uiso 1 1 calc R
C12 C 1.239(3) 0.7853(8) 0.523(2) 0.071(5) Uani 1 1 d .
C13 C 1.101(3) 0.8203(6) 0.428(2) 0.060(5) Uani 1 1 d .
C14 C 1.201(4) 0.7458(9) 0.598(2) 0.084(7) Uani 1 1 d .
H14 H 1.3035 0.7257 0.6772 0.101 Uiso 1 1 calc R
C15 C 1.031(4) 0.7359(7) 0.561(2) 0.079(7) Uani 1 1 d .
H15 H 1.0109 0.7087 0.6097 0.095 Uiso 1 1 calc R
C16 C 0.882(3) 0.7671(7) 0.449(2) 0.069(5) Uani 1 1 d .
H16 H 0.7594 0.7598 0.4190 0.083 Uiso 1 1 calc R
C17 C 0.909(3) 0.8097(6) 0.376(2) 0.060(5) Uani 1 1 d .
C18 C 0.730(3) 0.8335(8) 0.246(2) 0.072(5) Uani 1 1 d D
C19 C 0.556(3) 0.8568(11) -0.025(3) 0.114(10) Uani 1 1 d .
H19A H 0.4664 0.8290 -0.0751 0.171 Uiso 1 1 calc R
H19B H 0.5726 0.8717 -0.1046 0.171 Uiso 1 1 calc R
H19C H 0.5076 0.8823 0.0116 0.171 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'
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'
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 C1 N2 112.2(12) . .
N1 C1 H1 123.9 . .
N2 C1 H1 123.9 . .
N1 Cu1 N1 180.0(8) 3_775 .
N1 Cu1 N3 90.9(5) 3_775 3_775
N1 Cu1 N3 89.1(5) . 3_775
N1 Cu1 N3 89.1(5) 3_775 .
N1 Cu1 N3 90.9(5) . .
N3 Cu1 N3 179.998(2) 3_775 .
N1 Cu1 O2 91.6(4) 3_775 .
N1 Cu1 O2 88.4(4) . .
N3 Cu1 O2 90.0(4) 3_775 .
N3 Cu1 O2 90.0(4) . .
C1 N1 C3 105.8(11) . .
C1 N1 Cu1 125.8(9) . .
C3 N1 Cu1 128.3(9) . .
N2 C2 C3 107.6(12) . .
N2 C2 H2 126.2 . .
C3 C2 H2 126.2 . .
C1 N2 C2 106.7(11) . .
C1 N2 H2A 126.7 . .
C2 N2 H2A 126.7 . .
C7 O2 Cu1 161.5(9) . .
C2 C3 N1 107.7(12) . .
C2 C3 H3 126.1 . .
N1 C3 H3 126.1 . .
C6 N3 C4 99.9(13) . .
C6 N3 Cu1 129.7(10) . .
C4 N3 Cu1 130.4(10) . .
C18 O3 C19 110.3(16) . .
N4 C4 N3 112.6(14) . .
N4 C4 H4 123.7 . .
N3 C4 H4 123.7 . .
C4 N4 C5 108.4(15) . .
C4 N4 H4A 125.8 . .
C5 N4 H4A 125.8 . .
C6 C5 N4 107.4(16) . .
C6 C5 H5 126.3 . .
N4 C5 H5 126.3 . .
C5 C6 N3 111.7(15) . .
C5 C6 H6 124.2 . .
N3 C6 H6 124.2 . .
O2 C7 O1 127.8(13) . .
O2 C7 C8 116.5(13) . .
O1 C7 C8 115.2(12) . .
C9 C8 C13 116.8(17) . .
C9 C8 C7 121.1(16) . .
C13 C8 C7 121.7(14) . .
C8 C9 C10 126(2) . .
C8 C9 H9 116.8 . .
C10 C9 H9 116.8 . .
C11 C10 C9 118(2) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C10 C11 C12 120(2) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C14 120(2) . .
C13 C12 C11 117.6(19) . .
C14 C12 C11 123(2) . .
C12 C13 C17 118.4(18) . .
C12 C13 C8 120.1(19) . .
C17 C13 C8 121.1(15) . .
C15 C14 C12 123(2) . .
C15 C14 H14 118.3 . .
C12 C14 H14 118.3 . .
C14 C15 C16 117.8(18) . .
C14 C15 H15 121.1 . .
C16 C15 H15 121.1 . .
C15 C16 C17 123(2) . .
C15 C16 H16 118.7 . .
C17 C16 H16 118.7 . .
C16 C17 C13 116.7(17) . .
C16 C17 C18 113.5(19) . .
C13 C17 C18 129.5(17) . .
O4 C18 O3 125.0(19) . .
O4 C18 C17 127.2(19) . .
O3 C18 C17 107.8(17) . .
O3 C19 H19A 109.5 . .
O3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.314(16) .
C1 N2 1.342(16) .
C1 H1 0.9300 .
Cu1 N1 2.006(10) 3_775
Cu1 N1 2.006(10) .
Cu1 N3 2.014(12) 3_775
Cu1 N3 2.014(12) .
Cu1 O2 2.468(8) .
N1 C3 1.390(16) .
O1 C7 1.256(16) .
C2 N2 1.359(18) .
C2 C3 1.370(19) .
C2 H2 0.9300 .
N2 H2A 0.8600 .
O2 C7 1.241(14) .
C3 H3 0.9300 .
N3 C6 1.399(19) .
N3 C4 1.400(19) .
O3 C18 1.38(2) .
O3 C19 1.41(2) .
C4 N4 1.25(2) .
C4 H4 0.9300 .
N4 C5 1.363(19) .
N4 H4A 0.8600 .
O4 C18 1.244(16) .
C5 C6 1.29(2) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.53(2) .
C8 C9 1.34(3) .
C8 C13 1.47(2) .
C9 C10 1.36(3) .
C9 H9 0.9300 .
C10 C11 1.33(3) .
C10 H10 0.9300 .
C11 C12 1.54(3) .
C11 H11 0.9300 .
C12 C13 1.35(2) .
C12 C14 1.41(3) .
C13 C17 1.43(3) .
C14 C15 1.30(3) .
C14 H14 0.9300 .
C15 C16 1.37(3) .
C15 H15 0.9300 .
C16 C17 1.42(2) .
C16 H16 0.9300 .
C17 C18 1.45(3) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
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
N2 C1 N1 C3 -2(2) .
N2 C1 N1 Cu1 -178.8(11) .
N1 Cu1 N1 C1 173(8) 3_775
N3 Cu1 N1 C1 -95.7(14) 3_775
N3 Cu1 N1 C1 84.3(14) .
O2 Cu1 N1 C1 174.3(14) .
N1 Cu1 N1 C3 -3(9) 3_775
N3 Cu1 N1 C3 88.1(14) 3_775
N3 Cu1 N1 C3 -91.9(14) .
O2 Cu1 N1 C3 -1.9(14) .
N1 C1 N2 C2 1(2) .
C3 C2 N2 C1 0(2) .
N1 Cu1 O2 C7 -10(4) 3_775
N1 Cu1 O2 C7 170(4) .
N3 Cu1 O2 C7 81(4) 3_775
N3 Cu1 O2 C7 -99(4) .
N2 C2 C3 N1 -1(2) .
C1 N1 C3 C2 2(2) .
Cu1 N1 C3 C2 178.6(12) .
N1 Cu1 N3 C6 -170.0(14) 3_775
N1 Cu1 N3 C6 10.0(14) .
N3 Cu1 N3 C6 -13(3) 3_775
O2 Cu1 N3 C6 -78.4(14) .
N1 Cu1 N3 C4 8.6(14) 3_775
N1 Cu1 N3 C4 -171.4(14) .
N3 Cu1 N3 C4 166(3) 3_775
O2 Cu1 N3 C4 100.3(14) .
C6 N3 C4 N4 -1(2) .
Cu1 N3 C4 N4 -179.8(12) .
N3 C4 N4 C5 1(2) .
C4 N4 C5 C6 0(2) .
N4 C5 C6 N3 -1(2) .
C4 N3 C6 C5 1(2) .
Cu1 N3 C6 C5 179.8(12) .
Cu1 O2 C7 O1 43(5) .
Cu1 O2 C7 C8 -129(3) .
O2 C7 C8 C9 42(2) .
O1 C7 C8 C9 -130.9(17) .
O2 C7 C8 C13 -145.5(15) .
O1 C7 C8 C13 41(2) .
C13 C8 C9 C10 -11(3) .
C7 C8 C9 C10 162(2) .
C8 C9 C10 C11 12(4) .
C9 C10 C11 C12 -7(3) .
C10 C11 C12 C13 2(3) .
C10 C11 C12 C14 -172(2) .
C14 C12 C13 C17 -14(3) .
C11 C12 C13 C17 171.9(16) .
C14 C12 C13 C8 173.0(16) .
C11 C12 C13 C8 -1(3) .
C9 C8 C13 C12 5(2) .
C7 C8 C13 C12 -167.5(15) .
C9 C8 C13 C17 -167.6(16) .
C7 C8 C13 C17 20(2) .
C13 C12 C14 C15 11(3) .
C11 C12 C14 C15 -175(2) .
C12 C14 C15 C16 -2(3) .
C14 C15 C16 C17 -2(3) .
C15 C16 C17 C13 -2(3) .
C15 C16 C17 C18 173.1(17) .
C12 C13 C17 C16 10(2) .
C8 C13 C17 C16 -177.3(15) .
C12 C13 C17 C18 -164.2(18) .
C8 C13 C17 C18 9(3) .
C19 O3 C18 O4 -4(3) .
C19 O3 C18 C17 174.1(18) .
C16 C17 C18 O4 48(3) .
C13 C17 C18 O4 -137(2) .
C16 C17 C18 O3 -129.6(16) .
C13 C17 C18 O3 45(2) .
