#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:01:24 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240030.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_7240030
loop_
_publ_author_name
'Liu, Guocheng'
'Liang, Shuang'
'Li, Qiaomin'
'Guo, Jiao'
'Xu, Na'
'Wang, Xiuli'
'Li, Yan'
'Chen, Baokuan'
_publ_section_title
;
 Metal/N-donor-induced versatile structures and properties of seven 0D
 → 3D complexes based on dpq/dppz and O-bridged tricarboxylate:
 fluorescence and electrochemical behaviors
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1209
_journal_page_last               1219
_journal_paper_doi               10.1039/C9CE01878F
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C33 H17 Cu2 N4 O9'
_chemical_formula_weight         740.61
_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'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6642(7)
_cell_length_b                   14.0331(7)
_cell_length_c                   26.9234(13)
_cell_measurement_reflns_used    5252
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.379
_cell_measurement_theta_min      1.515
_cell_volume                     5910.8(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21587
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_min         1.515
_exptl_absorpt_coefficient_mu    1.505
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0458
_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)+(0.0707P)²+4.2874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5359
_reflns_number_total             7367
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01878f2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7240030--7240036.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240030
_shelx_shelxl_version_number     2014/7
_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   0.806
_shelx_estimated_absorpt_t_max   0.852
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.83397(2) 0.19914(3) 0.50935(2) 0.02430(11) Uani 1 1 d . . . . .
O1 O 0.94511(13) 0.19983(15) 0.48215(8) 0.0320(5) Uani 1 1 d . . . . .
N1 N 0.62967(15) 0.14968(19) 0.63762(10) 0.0308(6) Uani 1 1 d . . . . .
C1 C 0.7093(2) 0.4049(2) 0.59843(12) 0.0342(7) Uani 1 1 d . . . . .
H1A H 0.7604 0.4080 0.5824 0.041 Uiso 1 1 d R U . . .
O1W O 0.8861(2) 0.4795(3) 0.5118(2) 0.142(2) Uani 1 1 d . . . . .
Cu2 Cu 0.73623(2) 0.19405(3) 0.60489(2) 0.02605(11) Uani 1 1 d . . . . .
O2 O 0.99709(15) 0.34789(17) 0.47413(10) 0.0473(7) Uani 1 1 d . . . . .
N2 N 0.68258(15) 0.32088(18) 0.61416(9) 0.0271(6) Uani 1 1 d . . . . .
C2 C 0.6636(2) 0.4883(3) 0.60499(15) 0.0440(9) Uani 1 1 d . . . . .
H2A H 0.6830 0.5456 0.5924 0.053 Uiso 1 1 d R U . . .
O3 O 1.64335(14) 0.2597(2) 0.32395(9) 0.0462(6) Uani 1 1 d . . . . .
N3 N 0.44137(16) 0.46517(19) 0.68774(9) 0.0303(6) Uani 1 1 d . . . . .
C3 C 0.5891(2) 0.4853(2) 0.63041(13) 0.0394(8) Uani 1 1 d . . . . .
H3A H 0.5582 0.5408 0.6356 0.047 Uiso 1 1 d R U . . .
O4 O 1.64980(13) 0.25000(16) 0.40585(8) 0.0322(5) Uani 1 1 d . . . . .
N4 N 0.38930(16) 0.28148(19) 0.71814(10) 0.0298(6) Uani 1 1 d . . . . .
C4 C 0.56077(17) 0.3980(2) 0.64821(11) 0.0263(6) Uani 1 1 d . . . . .
O5 O 0.85837(13) 0.07119(15) 0.53388(8) 0.0332(5) Uani 1 1 d . . . . .
C5 C 0.48396(17) 0.3874(2) 0.67641(10) 0.0258(6) Uani 1 1 d . . . . .
O6 O 0.77784(13) 0.06378(15) 0.60124(8) 0.0302(5) Uani 1 1 d . . . . .
C6 C 0.37106(18) 0.4530(2) 0.71429(11) 0.0297(7) Uani 1 1 d . . . . .
O7 O 1.25016(13) 0.28781(15) 0.36865(9) 0.0350(5) Uani 1 1 d . . . . .
C7 C 0.3223(2) 0.5341(3) 0.72712(13) 0.0420(9) Uani 1 1 d . . . . .
H7A H 0.3383 0.5947 0.7170 0.050 Uiso 1 1 d R U . . .
C8 C 0.2523(2) 0.5221(3) 0.75426(14) 0.0475(9) Uani 1 1 d . . . . .
H8A H 0.2207 0.5753 0.7628 0.057 Uiso 1 1 d R U . . .
O8 O 0.78885(12) 0.31328(14) 0.47761(8) 0.0255(4) Uani 1 1 d . . . . .
C9 C 0.2263(2) 0.4314(3) 0.76981(13) 0.0446(9) Uani 1 1 d . . . . .
H9A H 0.1778 0.4253 0.7881 0.054 Uiso 1 1 d R U . . .
C11 C 0.34526(18) 0.3612(2) 0.72988(11) 0.0300(7) Uani 1 1 d . . . . .
C12 C 0.45705(18) 0.2947(2) 0.69119(11) 0.0267(6) Uani 1 1 d . . . . .
C13 C 0.50597(18) 0.2104(2) 0.67700(12) 0.0280(7) Uani 1 1 d . . . . .
C14 C 0.4804(2) 0.1174(3) 0.68633(14) 0.0426(9) Uani 1 1 d . . . . .
H14A H 0.4308 0.1060 0.7030 0.051 Uiso 1 1 d R U . . .
C15 C 0.5286(2) 0.0424(3) 0.67080(17) 0.0555(11) Uani 1 1 d . . . . .
H15A H 0.5117 -0.0201 0.6762 0.067 Uiso 1 1 d R U . . .
C16 C 0.6038(2) 0.0617(3) 0.64665(15) 0.0447(9) Uani 1 1 d . . . . .
H16A H 0.6369 0.0109 0.6366 0.054 Uiso 1 1 d R U . . .
C17 C 0.58037(18) 0.2234(2) 0.65201(11) 0.0248(6) Uani 1 1 d . . . . .
C18 C 0.60886(17) 0.3175(2) 0.63810(10) 0.0237(6) Uani 1 1 d . . . . .
C19 C 1.00052(18) 0.2605(2) 0.46937(11) 0.0258(6) Uani 1 1 d . . . . .
C20 C 1.07719(17) 0.2162(2) 0.44648(10) 0.0221(6) Uani 1 1 d . . . . .
C21 C 1.09094(17) 0.1182(2) 0.45039(10) 0.0228(6) Uani 1 1 d . . . . .
H21A H 1.0549 0.0809 0.4687 0.027 Uiso 1 1 d R U . . .
C22 C 1.15871(17) 0.0762(2) 0.42684(10) 0.0223(6) Uani 1 1 d . . . . .
C23 C 1.21187(17) 0.1326(2) 0.39939(11) 0.0258(6) Uani 1 1 d . . . . .
H23A H 1.2558 0.1048 0.3825 0.031 Uiso 1 1 d R U . . .
C24 C 1.19952(17) 0.2295(2) 0.39721(11) 0.0249(6) Uani 1 1 d . . . . .
C25 C 1.13341(18) 0.2725(2) 0.42077(11) 0.0264(6) Uani 1 1 d . . . . .
H25A H 1.1265 0.3383 0.4195 0.032 Uiso 1 1 d R U . . .
C26 C 1.33696(18) 0.2673(2) 0.36793(12) 0.0274(6) Uani 1 1 d . . . . .
C27 C 1.3844(2) 0.2430(3) 0.41016(13) 0.0467(10) Uani 1 1 d . . . . .
H27A H 1.3581 0.2327 0.4399 0.056 Uiso 1 1 d R U . . .
C28 C 1.4721(2) 0.2338(3) 0.40786(13) 0.0469(10) Uani 1 1 d . . . . .
H28A H 1.5045 0.2169 0.4364 0.056 Uiso 1 1 d R U . . .
C29 C 1.51235(19) 0.2492(2) 0.36427(11) 0.0285(7) Uani 1 1 d . . . . .
C30 C 1.4633(2) 0.2703(3) 0.32220(12) 0.0387(8) Uani 1 1 d . . . . .
H30A H 1.4893 0.2794 0.2923 0.046 Uiso 1 1 d R U . . .
C31 C 1.3749(2) 0.2782(3) 0.32368(12) 0.0380(8) Uani 1 1 d . . . . .
H31A H 1.3419 0.2908 0.2948 0.046 Uiso 1 1 d R U . . .
C32 C 1.60832(18) 0.2514(2) 0.36400(12) 0.0297(7) Uani 1 1 d . . . . .
C33 C 0.82498(17) 0.0278(2) 0.56894(11) 0.0248(6) Uani 1 1 d . . . . .
C100 C 0.27178(19) 0.3524(3) 0.75830(12) 0.0367(8) Uani 1 1 d . . . . .
H10A H 0.2547 0.2927 0.7690 0.044 Uiso 1 1 d 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'
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
_geom_angle_publ_flag
O1 Cu1 O8 98.37(9) . . ?
O1 Cu1 O5 88.14(9) . . ?
O8 Cu1 O5 167.64(10) . . ?
O1 Cu1 O8 166.99(9) . 7_656 ?
O8 Cu1 O8 79.30(9) . 7_656 ?
O5 Cu1 O8 91.99(8) . 7_656 ?
O1 Cu1 O4 107.87(9) . 7_756 ?
O8 Cu1 O4 101.17(8) . 7_756 ?
O5 Cu1 O4 86.65(9) . 7_756 ?
O8 Cu1 O4 85.12(8) 7_656 7_756 ?
O1 Cu1 Cu1 137.21(7) . 7_656 ?
O8 Cu1 Cu1 40.23(5) . 7_656 ?
O5 Cu1 Cu1 130.49(6) . 7_656 ?
O8 Cu1 Cu1 39.07(6) 7_656 7_656 ?
O4 Cu1 Cu1 93.92(5) 7_756 7_656 ?
O1 Cu1 Cu2 145.21(7) . . ?
O8 Cu1 Cu2 101.76(6) . . ?
O5 Cu1 Cu2 77.93(6) . . ?
O8 Cu1 Cu2 46.96(6) 7_656 . ?
O4 Cu1 Cu2 40.42(5) 7_756 . ?
Cu1 Cu1 Cu2 71.463(13) 7_656 . ?
C19 O1 Cu1 138.4(2) . . ?
C16 N1 C17 118.3(3) . . ?
C16 N1 Cu2 129.2(2) . . ?
C17 N1 Cu2 112.5(2) . . ?
N2 C1 C2 122.4(3) . . ?
O6 Cu2 O4 93.34(9) . 7_756 ?
O6 Cu2 N2 172.76(9) . . ?
O4 Cu2 N2 93.04(10) 7_756 . ?
O6 Cu2 N1 91.07(10) . . ?
O4 Cu2 N1 162.26(11) 7_756 . ?
N2 Cu2 N1 81.82(10) . . ?
O6 Cu2 O8 87.09(8) . 7_656 ?
O4 Cu2 O8 89.32(8) 7_756 7_656 ?
N2 Cu2 O8 96.39(9) . 7_656 ?
N1 Cu2 O8 108.07(9) . 7_656 ?
O6 Cu2 Cu1 78.25(6) . . ?
O4 Cu2 Cu1 51.44(6) 7_756 . ?
N2 Cu2 Cu1 108.47(7) . . ?
N1 Cu2 Cu1 146.25(8) . . ?
O8 Cu2 Cu1 40.29(5) 7_656 . ?
C1 N2 C18 118.2(3) . . ?
C1 N2 Cu2 127.8(2) . . ?
C18 N2 Cu2 113.9(2) . . ?
C3 C2 C1 119.4(3) . . ?
C5 N3 C6 116.8(3) . . ?
C2 C3 C4 119.1(3) . . ?
C32 O4 Cu2 106.74(18) . 7_756 ?
C32 O4 Cu1 149.90(19) . 7_756 ?
Cu2 O4 Cu1 88.14(8) 7_756 7_756 ?
C12 N4 C11 116.1(3) . . ?
C18 C4 C3 117.4(3) . . ?
C18 C4 C5 119.1(3) . . ?
C3 C4 C5 123.4(3) . . ?
C33 O5 Cu1 128.24(18) . . ?
N3 C5 C12 121.8(2) . . ?
N3 C5 C4 118.3(3) . . ?
C12 C5 C4 119.9(3) . . ?
C33 O6 Cu2 127.90(19) . . ?
N3 C6 C11 121.5(3) . . ?
N3 C6 C7 119.2(3) . . ?
C11 C6 C7 119.3(3) . . ?
C26 O7 C24 118.0(2) . . ?
C8 C7 C6 119.3(4) . . ?
C7 C8 C9 121.6(3) . . ?
Cu1 O8 Cu1 100.70(9) . 7_656 ?
Cu1 O8 Cu2 116.28(10) . 7_656 ?
Cu1 O8 Cu2 92.75(8) 7_656 7_656 ?
C100 C9 C8 120.5(3) . . ?
N4 C11 C6 121.5(3) . . ?
N4 C11 C100 119.2(3) . . ?
C6 C11 C100 119.3(3) . . ?
N4 C12 C5 122.3(3) . . ?
N4 C12 C13 118.1(3) . . ?
C5 C12 C13 119.7(2) . . ?
C17 C13 C14 117.8(3) . . ?
C17 C13 C12 118.8(3) . . ?
C14 C13 C12 123.3(3) . . ?
C15 C14 C13 119.8(3) . . ?
C14 C15 C16 118.8(3) . . ?
N1 C16 C15 122.5(3) . . ?
N1 C17 C13 122.8(3) . . ?
N1 C17 C18 115.7(2) . . ?
C13 C17 C18 121.5(3) . . ?
N2 C18 C4 123.3(3) . . ?
N2 C18 C17 115.9(2) . . ?
C4 C18 C17 120.8(2) . . ?
O2 C19 O1 127.0(3) . . ?
O2 C19 C20 119.4(3) . . ?
O1 C19 C20 113.6(3) . . ?
C25 C20 C21 119.8(2) . . ?
C25 C20 C19 120.3(3) . . ?
C21 C20 C19 119.9(2) . . ?
C22 C21 C20 120.0(3) . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 C33 119.7(2) . 5_756 ?
C21 C22 C33 120.8(2) . 5_756 ?
C24 C23 C22 120.0(2) . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 O7 121.4(2) . . ?
C25 C24 O7 117.2(3) . . ?
C24 C25 C20 119.2(3) . . ?
C31 C26 C27 120.6(3) . . ?
C31 C26 O7 117.2(3) . . ?
C27 C26 O7 122.0(3) . . ?
C26 C27 C28 119.0(3) . . ?
C29 C28 C27 121.5(3) . . ?
C30 C29 C28 118.5(3) . . ?
C30 C29 C32 120.8(3) . . ?
C28 C29 C32 120.5(3) . . ?
C29 C30 C31 120.8(3) . . ?
C26 C31 C30 119.6(3) . . ?
O3 C32 O4 122.9(3) . . ?
O3 C32 C29 119.5(3) . . ?
O4 C32 C29 117.5(2) . . ?
O5 C33 O6 126.7(3) . . ?
O5 C33 C22 117.1(2) . 5_756 ?
O6 C33 C22 116.1(2) . 5_756 ?
C9 C100 C11 119.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9222(19) . ?
Cu1 O8 1.932(2) . ?
Cu1 O5 1.945(2) . ?
Cu1 O8 1.9805(18) 7_656 ?
Cu1 O4 2.394(2) 7_756 ?
Cu1 Cu1 3.0130(7) 7_656 ?
Cu1 Cu2 3.0594(5) . ?
O1 C19 1.275(4) . ?
N1 C16 1.325(4) . ?
N1 C17 1.359(4) . ?
N1 Cu2 2.024(2) . ?
C1 N2 1.328(4) . ?
C1 C2 1.386(5) . ?
Cu2 O6 1.945(2) . ?
Cu2 O4 1.985(2) 7_756 ?
Cu2 N2 1.989(3) . ?
Cu2 O8 2.239(2) 7_656 ?
O2 C19 1.234(4) . ?
N2 C18 1.351(3) . ?
C2 C3 1.384(4) . ?
O3 C32 1.240(4) . ?
N3 C5 1.323(4) . ?
N3 C6 1.354(4) . ?
C3 C4 1.397(4) . ?
O4 C32 1.272(4) . ?
O4 Cu2 1.985(2) 7_756 ?
O4 Cu1 2.394(2) 7_756 ?
N4 C12 1.328(4) . ?
N4 C11 1.360(4) . ?
C4 C18 1.391(4) . ?
C4 C5 1.462(4) . ?
O5 C33 1.259(3) . ?
C5 C12 1.430(4) . ?
O6 C33 1.273(3) . ?
C6 C11 1.419(5) . ?
C6 C7 1.423(4) . ?
O7 C26 1.391(3) . ?
O7 C24 1.397(3) . ?
C7 C8 1.359(4) . ?
C8 C9 1.407(5) . ?
O8 Cu1 1.9805(18) 7_656 ?
O8 Cu2 2.239(2) 7_656 ?
C9 C100 1.362(5) . ?
C11 C100 1.419(4) . ?
C12 C13 1.470(4) . ?
C13 C17 1.387(4) . ?
C13 C14 1.392(5) . ?
C14 C15 1.373(5) . ?
C15 C16 1.400(4) . ?
C17 C18 1.450(4) . ?
C19 C20 1.511(4) . ?
C20 C25 1.393(4) . ?
C20 C21 1.395(4) . ?
C21 C22 1.394(3) . ?
C22 C23 1.388(4) . ?
C22 C33 1.486(4) 5_756 ?
C23 C24 1.374(4) . ?
C24 C25 1.380(4) . ?
C26 C31 1.366(4) . ?
C26 C27 1.370(5) . ?
C27 C28 1.384(4) . ?
C28 C29 1.377(4) . ?
C29 C30 1.369(5) . ?
C29 C32 1.504(4) . ?
C30 C31 1.391(4) . ?
C33 C22 1.486(4) 5_756 ?
