#------------------------------------------------------------------------------
#$Date: 2017-02-04 16:10:10 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/58/7055896.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_7055896
loop_
_publ_author_name
'Li, Huijun'
'Wang, Yuan'
'He, Yaling'
'Xu, Zhouqing'
'Zhao, Xiaolei'
'Han, Yi'
_publ_section_title
;
 Synthesis of several novel coordination complexes: ion exchange, magnetic
 and photocatalytic studies
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1046
_journal_paper_doi               10.1039/C6NJ02863B
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C68 H42 Cl2 Cu3 N8 O18'
_chemical_formula_weight         1520.61
_chemical_name_systematic
;
 ?
;
_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-2014
_audit_update_record
;
2016-11-30 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.477(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.981(2)
_cell_length_b                   13.594(2)
_cell_length_c                   30.578(5)
_cell_measurement_reflns_used    5118
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      0.999
_cell_volume                     5800.9(15)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SAINT'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14581
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.334
_exptl_absorpt_coefficient_mu    1.272
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       block
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0362
_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)+(0.0509P)²+7.8616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4128
_reflns_number_total             5118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj02863b2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7055892--7055899.cif.'
_cod_original_cell_volume        5801.2(15)
_cod_database_code               7055896
_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   0.785
_shelx_estimated_absorpt_t_max   0.905
_shelxl_version_number           2014-3
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
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.0000 0.29389(3) 0.2500 0.02339(14) Uani 1 2 d S T P
Cu2 Cu 0.05036(2) 0.42433(2) 0.16922(2) 0.02516(12) Uani 1 1 d . . .
C1 C 0.13145(19) 0.46140(19) 0.25787(9) 0.0219(6) Uani 1 1 d . . .
C2 C 0.20843(19) 0.51183(19) 0.28600(9) 0.0209(6) Uani 1 1 d . . .
C3 C 0.22794(19) 0.6114(2) 0.28172(9) 0.0223(6) Uani 1 1 d . . .
H3 H 0.1925 0.6493 0.2613 0.027 Uiso 1 1 calc R U .
C4 C 0.30101(19) 0.65379(19) 0.30829(9) 0.0220(6) Uani 1 1 d . . .
C5 C 0.3197(2) 0.7629(2) 0.30394(10) 0.0250(6) Uani 1 1 d . . .
C6 C 0.3543(2) 0.5963(2) 0.33838(9) 0.0251(6) Uani 1 1 d . . .
H6 H 0.4044 0.6246 0.3554 0.030 Uiso 1 1 calc R U .
C7 C 0.3340(2) 0.4970(2) 0.34337(9) 0.0248(6) Uani 1 1 d . . .
C8 C 0.2604(2) 0.4556(2) 0.31641(10) 0.0259(6) Uani 1 1 d . . .
H8 H 0.2462 0.3891 0.3191 0.031 Uiso 1 1 calc R U .
C9 C 0.3664(2) 0.3419(2) 0.38550(11) 0.0318(7) Uani 1 1 d . . .
C10 C 0.4577(2) 0.4826(2) 0.40636(10) 0.0344(7) Uani 1 1 d . . .
H10A H 0.4326 0.5381 0.4220 0.041 Uiso 1 1 calc R U .
H10B H 0.5131 0.5038 0.3912 0.041 Uiso 1 1 calc R U .
C11 C 0.4824(2) 0.3986(2) 0.43680(10) 0.0343(7) Uani 1 1 d . . .
C12 C 0.5503(3) 0.3915(3) 0.47159(12) 0.0494(10) Uani 1 1 d . . .
H12 H 0.5881 0.4452 0.4803 0.059 Uiso 1 1 calc R U .
C13 C 0.5602(3) 0.3022(3) 0.49288(13) 0.0564(11) Uani 1 1 d . . .
H13 H 0.6060 0.2959 0.5160 0.068 Uiso 1 1 calc R U .
C14 C 0.5045(3) 0.2223(3) 0.48098(12) 0.0479(9) Uani 1 1 d . . .
H14 H 0.5128 0.1635 0.4963 0.058 Uiso 1 1 calc R U .
C15 C 0.4364(2) 0.2286(2) 0.44664(11) 0.0412(8) Uani 1 1 d . . .
H15 H 0.3981 0.1750 0.4383 0.049 Uiso 1 1 calc R U .
C16 C 0.4273(2) 0.3183(2) 0.42491(10) 0.0325(7) Uani 1 1 d . . .
C17 C 0.1482(2) 0.1866(2) 0.30790(10) 0.0287(7) Uani 1 1 d . . .
H17 H 0.1720 0.2476 0.3171 0.034 Uiso 1 1 calc R U .
C18 C 0.1908(2) 0.1021(2) 0.32560(11) 0.0335(7) Uani 1 1 d . . .
H18 H 0.2412 0.1068 0.3468 0.040 Uiso 1 1 calc R U .
C19 C 0.1585(2) 0.0119(2) 0.31169(10) 0.0334(7) Uani 1 1 d . . .
H19 H 0.1876 -0.0451 0.3228 0.040 Uiso 1 1 calc R U .
C20 C 0.0807(2) 0.0062(2) 0.28042(10) 0.0268(7) Uani 1 1 d . . .
C21 C 0.04054(19) 0.09455(19) 0.26539(9) 0.0221(6) Uani 1 1 d . . .
C22 C 0.0393(2) -0.0841(2) 0.26387(11) 0.0361(8) Uani 1 1 d . . .
H22 H 0.0672 -0.1436 0.2725 0.043 Uiso 1 1 calc R U .
C23 C -0.0535(2) 0.2826(3) 0.10565(11) 0.0402(8) Uani 1 1 d . . .
H23 H -0.0160 0.2324 0.1182 0.048 Uiso 1 1 calc R U .
C24 C -0.1203(3) 0.2594(3) 0.07153(13) 0.0531(10) Uani 1 1 d . . .
H24 H -0.1276 0.1947 0.0620 0.064 Uiso 1 1 calc R U .
C25 C -0.1748(3) 0.3320(3) 0.05229(12) 0.0537(11) Uani 1 1 d . . .
H25 H -0.2189 0.3172 0.0292 0.064 Uiso 1 1 calc R U .
C26 C -0.1646(2) 0.4289(3) 0.06717(11) 0.0411(9) Uani 1 1 d . . .
C27 C -0.2179(3) 0.5122(3) 0.04986(12) 0.0548(11) Uani 1 1 d . . .
H27 H -0.2624 0.5028 0.0264 0.066 Uiso 1 1 calc R U .
C28 C -0.2058(3) 0.6021(3) 0.06627(13) 0.0535(10) Uani 1 1 d . . .
H28 H -0.2423 0.6538 0.0544 0.064 Uiso 1 1 calc R U .
C29 C -0.1368(2) 0.6205(3) 0.10224(11) 0.0395(8) Uani 1 1 d . . .
C30 C -0.1189(3) 0.7137(3) 0.12067(13) 0.0494(10) Uani 1 1 d . . .
H30 H -0.1549 0.7679 0.1110 0.059 Uiso 1 1 calc R U .
C31 C -0.0480(3) 0.7235(3) 0.15294(12) 0.0463(9) Uani 1 1 d . . .
H31 H -0.0343 0.7850 0.1650 0.056 Uiso 1 1 calc R U .
C32 C 0.0037(3) 0.6418(2) 0.16781(11) 0.0388(8) Uani 1 1 d . . .
H32 H 0.0518 0.6501 0.1898 0.047 Uiso 1 1 calc R U .
C33 C -0.0820(2) 0.5422(2) 0.11899(10) 0.0297(7) Uani 1 1 d . . .
C34 C -0.0964(2) 0.4453(2) 0.10187(9) 0.0301(7) Uani 1 1 d . . .
Cl1 Cl 0.18420(6) 0.44766(7) 0.07361(3) 0.0452(2) Uani 1 1 d . . .
N1 N -0.04142(17) 0.37319(18) 0.12081(8) 0.0292(6) Uani 1 1 d . . .
N2 N -0.01297(18) 0.55239(18) 0.15180(8) 0.0296(6) Uani 1 1 d . . .
N3 N 0.07429(16) 0.18350(16) 0.27828(8) 0.0235(5) Uani 1 1 d . . .
N4 N 0.38422(17) 0.43992(17) 0.37579(8) 0.0290(6) Uani 1 1 d . . .
O1 O 0.08952(13) 0.39057(13) 0.27596(6) 0.0251(4) Uani 1 1 d . . .
O2 O 0.11468(14) 0.49159(13) 0.21964(6) 0.0268(5) Uani 1 1 d . . .
O3 O 0.40561(13) 0.79123(13) 0.31767(7) 0.0266(5) Uani 1 1 d . . .
O4 O 0.31215(19) 0.28669(17) 0.36567(9) 0.0549(7) Uani 1 1 d . . .
O5 O 0.1723(2) 0.4523(3) 0.11932(9) 0.0803(10) Uani 1 1 d . . .
O6 O 0.0959(2) 0.4754(2) 0.05104(10) 0.0783(9) Uani 1 1 d . . .
O7 O 0.2564(3) 0.5163(3) 0.06360(12) 0.1045(13) Uani 1 1 d . . .
O8 O 0.2063(3) 0.3545(3) 0.05989(15) 0.1236(17) Uani 1 1 d . . .
O9 O 0.25673(15) 0.81541(15) 0.28800(8) 0.0416(6) Uani 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'
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
O1 Cu1 O1 95.26(11) . 2
O1 Cu1 N3 171.51(9) . 2
O1 Cu1 N3 91.50(8) 2 2
O1 Cu1 N3 91.50(8) . .
O1 Cu1 N3 171.51(9) 2 .
N3 Cu1 N3 82.27(13) 2 .
O3 Cu2 O2 98.47(8) 4_545 .
O3 Cu2 N2 171.47(9) 4_545 .
O2 Cu2 N2 88.75(9) . .
O3 Cu2 N1 90.56(9) 4_545 .
O2 Cu2 N1 167.16(9) . .
N2 Cu2 N1 81.60(10) . .
O3 Cu2 O5 92.89(11) 4_545 .
O2 Cu2 O5 96.72(9) . .
N2 Cu2 O5 90.74(12) . .
N1 Cu2 O5 91.88(10) . .
O2 C1 O1 126.3(2) . .
O2 C1 C2 118.3(2) . .
O1 C1 C2 115.4(2) . .
C8 C2 C3 120.4(2) . .
C8 C2 C1 117.6(2) . .
C3 C2 C1 121.9(2) . .
C2 C3 C4 119.4(2) . .
C6 C4 C3 119.9(2) . .
C6 C4 C5 121.4(2) . .
C3 C4 C5 118.7(2) . .
O9 C5 O3 126.0(3) . .
O9 C5 C4 119.1(2) . .
O3 C5 C4 114.9(2) . .
C4 C6 C7 120.9(2) . .
C6 C7 C8 118.3(2) . .
C6 C7 N4 121.0(2) . .
C8 C7 N4 120.7(2) . .
C2 C8 C7 121.0(3) . .
O4 C9 N4 127.2(3) . .
O4 C9 C16 126.4(3) . .
N4 C9 C16 106.4(2) . .
N4 C10 C11 102.7(2) . .
C16 C11 C12 119.7(3) . .
C16 C11 C10 109.7(3) . .
C12 C11 C10 130.5(3) . .
C13 C12 C11 117.8(3) . .
C14 C13 C12 122.2(3) . .
C13 C14 C15 120.6(3) . .
C14 C15 C16 117.2(3) . .
C11 C16 C15 122.5(3) . .
C11 C16 C9 109.4(3) . .
C15 C16 C9 127.9(3) . .
N3 C17 C18 122.4(3) . .
C19 C18 C17 119.7(3) . .
C18 C19 C20 119.4(3) . .
C21 C20 C19 117.1(3) . .
C21 C20 C22 118.3(3) . .
C19 C20 C22 124.5(3) . .
N3 C21 C20 123.4(3) . .
N3 C21 C21 116.25(15) . 2
C20 C21 C21 120.37(16) . 2
C22 C22 C20 121.23(17) 2 .
N1 C23 C24 122.6(3) . .
C25 C24 C23 119.5(4) . .
C24 C25 C26 120.0(3) . .
C34 C26 C25 116.6(3) . .
C34 C26 C27 117.8(3) . .
C25 C26 C27 125.6(3) . .
C28 C27 C26 122.3(3) . .
C27 C28 C29 120.8(3) . .
C33 C29 C30 117.6(3) . .
C33 C29 C28 118.5(3) . .
C30 C29 C28 123.9(3) . .
C31 C30 C29 118.8(3) . .
C30 C31 C32 120.1(3) . .
N2 C32 C31 122.5(3) . .
N2 C33 C29 123.0(3) . .
N2 C33 C34 116.4(3) . .
C29 C33 C34 120.6(3) . .
N1 C34 C26 123.4(3) . .
N1 C34 C33 116.6(3) . .
C26 C34 C33 120.0(3) . .
O8 Cl1 O7 111.3(3) . .
O8 Cl1 O5 112.5(3) . .
O7 Cl1 O5 108.10(19) . .
O8 Cl1 O6 107.4(2) . .
O7 Cl1 O6 109.1(2) . .
O5 Cl1 O6 108.3(2) . .
C23 N1 C34 117.8(3) . .
C23 N1 Cu2 129.7(2) . .
C34 N1 Cu2 112.5(2) . .
C32 N2 C33 117.9(3) . .
C32 N2 Cu2 129.2(2) . .
C33 N2 Cu2 112.9(2) . .
C17 N3 C21 118.1(2) . .
C17 N3 Cu1 129.29(19) . .
C21 N3 Cu1 112.62(17) . .
C9 N4 C7 126.1(2) . .
C9 N4 C10 111.8(2) . .
C7 N4 C10 122.0(2) . .
C1 O1 Cu1 129.40(18) . .
C1 O2 Cu2 129.33(17) . .
C5 O3 Cu2 127.84(17) . 4
Cl1 O5 Cu2 138.95(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9503(18) .
Cu1 O1 1.9503(18) 2
Cu1 N3 1.992(2) 2
Cu1 N3 1.992(2) .
Cu2 O3 1.9451(18) 4_545
Cu2 O2 1.9629(19) .
Cu2 N2 2.010(2) .
Cu2 N1 2.023(2) .
Cu2 O5 2.386(3) .
C1 O2 1.248(3) .
C1 O1 1.271(3) .
C1 C2 1.502(4) .
C2 C8 1.376(4) .
C2 C3 1.388(4) .
C3 C4 1.391(4) .
C4 C6 1.389(4) .
C4 C5 1.514(4) .
C5 O9 1.212(3) .
C5 O3 1.306(3) .
C6 C7 1.389(4) .
C7 C8 1.397(4) .
C7 N4 1.412(3) .
C9 O4 1.204(4) .
C9 N4 1.391(4) .
C9 C16 1.468(4) .
C10 N4 1.467(4) .
C10 C11 1.501(4) .
C11 C16 1.372(4) .
C11 C12 1.386(4) .
C12 C13 1.381(5) .
C13 C14 1.372(5) .
C14 C15 1.376(5) .
C15 C16 1.392(4) .
C17 N3 1.332(3) .
C17 C18 1.390(4) .
C18 C19 1.365(4) .
C19 C20 1.406(4) .
C20 C21 1.393(4) .
C20 C22 1.435(4) .
C21 N3 1.348(3) .
C21 C21 1.429(5) 2
C22 C22 1.347(6) 2
C23 N1 1.323(4) .
C23 C24 1.393(5) .
C24 C25 1.359(5) .
C25 C26 1.398(5) .
C26 C34 1.401(4) .
C26 C27 1.438(5) .
C27 C28 1.328(6) .
C28 C29 1.440(5) .
C29 C33 1.391(4) .
C29 C30 1.403(5) .
C30 C31 1.362(5) .
C31 C32 1.386(5) .
C32 N2 1.326(4) .
C33 N2 1.357(4) .
C33 C34 1.426(4) .
C34 N1 1.355(4) .
Cl1 O8 1.375(3) .
Cl1 O7 1.421(3) .
Cl1 O5 1.419(3) .
Cl1 O6 1.428(3) .
O3 Cu2 1.9452(18) 4
