#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:56:51 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180405 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/74/7207452.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_7207452
loop_
_publ_author_name
'Zhang, Xiu-Tang'
'Fan, Li-Ming'
'Zhao, Xian'
'Sun, Di'
'Li, Da-Cheng'
'Dou, Jian-Min'
_publ_section_title
;
 Syntheses, crystal structures, and properties of five mixed-ligand
 coordination polymers based on novel
 quaterphenyl-2,5,2′,5′-tetracarboxylic acid ligand
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2053
_journal_paper_doi               10.1039/c2ce06329h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C23 H13 Cu N2 O4'
_chemical_formula_sum            'C23 H13 Cu N2 O4'
_chemical_formula_weight         444.89
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.648(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.101(4)
_cell_length_b                   15.391(4)
_cell_length_c                   16.678(4)
_cell_measurement_reflns_used    1147
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.41
_cell_measurement_theta_min      2.42
_cell_volume                     4318.6(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11090
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.9213
_exptl_absorpt_correction_T_min  0.8852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0772
_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)+(0.1320P)²+0.2486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2194
_reflns_number_gt                2360
_reflns_number_total             3707
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2ce06329h.txt
_cod_data_source_block           Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4318.8(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207452
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
C1 C 0.2599(4) -0.0123(4) 0.1152(4) 0.0327(15) Uani 1 1 d .
C2 C 0.2449(4) -0.0774(4) 0.1755(4) 0.0310(14) Uani 1 1 d .
C3 C 0.3029(4) -0.1355(4) 0.2238(4) 0.0339(15) Uani 1 1 d .
H3 H 0.3507 -0.1391 0.2152 0.041 Uiso 1 1 calc R
C4 C 0.2897(4) -0.1886(4) 0.2850(4) 0.0306(14) Uani 1 1 d .
H4 H 0.3285 -0.2278 0.3169 0.037 Uiso 1 1 calc R
C5 C 0.2181(4) -0.1826(4) 0.2982(4) 0.0269(13) Uani 1 1 d .
C6 C 0.1573(4) -0.1304(4) 0.2457(4) 0.0270(13) Uani 1 1 d .
C7 C 0.1718(4) -0.0769(4) 0.1834(4) 0.0357(15) Uani 1 1 d .
H7 H 0.1316 -0.0412 0.1479 0.043 Uiso 1 1 calc R
C8 C 0.0774(4) -0.1289(4) 0.2487(4) 0.0296(14) Uani 1 1 d .
C9 C 0.0381(4) -0.2070(4) 0.2493(4) 0.0292(13) Uani 1 1 d .
H9 H 0.0634 -0.2595 0.2489 0.035 Uiso 1 1 calc R
C10 C 0.0371(4) -0.0524(4) 0.2484(5) 0.0436(17) Uani 1 1 d .
H10 H 0.0613 0.0003 0.2460 0.052 Uiso 1 1 calc R
C11 C 0.2901(4) 0.2702(4) 0.1250(4) 0.0294(14) Uani 1 1 d .
C12 C 0.2335(5) -0.0507(5) -0.1021(5) 0.0498(19) Uani 1 1 d .
H12 H 0.1897 -0.0547 -0.0860 0.060 Uiso 1 1 calc R
C13 C 0.2401(6) -0.1108(5) -0.1619(5) 0.061(2) Uani 1 1 d .
H13 H 0.2012 -0.1528 -0.1859 0.074 Uiso 1 1 calc R
C14 C 0.3062(6) -0.1056(5) -0.1842(5) 0.061(2) Uani 1 1 d .
H14 H 0.3126 -0.1448 -0.2236 0.073 Uiso 1 1 calc R
C15 C 0.3638(5) -0.0415(5) -0.1476(4) 0.0476(19) Uani 1 1 d .
C16 C 0.3515(4) 0.0161(4) -0.0881(4) 0.0357(16) Uani 1 1 d .
C17 C 0.4058(4) 0.0836(4) -0.0507(4) 0.0354(16) Uani 1 1 d .
C18 C 0.4383(4) 0.2052(5) 0.0380(4) 0.0446(17) Uani 1 1 d .
H18 H 0.4274 0.2435 0.0753 0.054 Uiso 1 1 calc R
C19 C 0.5075(5) 0.2174(6) 0.0202(5) 0.062(2) Uani 1 1 d .
H19 H 0.5408 0.2642 0.0444 0.074 Uiso 1 1 calc R
C20 C 0.5259(5) 0.1612(6) -0.0321(5) 0.058(2) Uani 1 1 d .
H20 H 0.5725 0.1686 -0.0427 0.070 Uiso 1 1 calc R
C21 C 0.4754(4) 0.0928(5) -0.0698(4) 0.0464(19) Uani 1 1 d .
C22 C 0.4861(5) 0.0296(6) -0.1300(5) 0.058(2) Uani 1 1 d .
H22 H 0.5320 0.0321 -0.1426 0.070 Uiso 1 1 calc R
C23 C 0.4319(5) -0.0320(6) -0.1678(5) 0.058(2) Uani 1 1 d .
H23 H 0.4397 -0.0689 -0.2081 0.070 Uiso 1 1 calc R
Cu1 Cu 0.28330(5) 0.10607(5) 0.02538(5) 0.0356(3) Uani 1 1 d .
N1 N 0.3877(3) 0.1405(3) 0.0032(3) 0.0343(12) Uani 1 1 d .
N2 N 0.2859(3) 0.0117(3) -0.0669(3) 0.0359(13) Uani 1 1 d .
O1 O 0.2027(2) 0.1841(3) -0.0662(2) 0.0300(10) Uani 1 1 d .
O2 O 0.2917(3) 0.1884(3) 0.1267(3) 0.0378(11) Uani 1 1 d .
O3 O 0.2020(3) 0.0301(3) 0.0638(3) 0.0385(11) Uani 1 1 d .
O4 O 0.3292(3) 0.0015(3) 0.1213(3) 0.0362(10) 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'
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
O4 C1 O3 121.9(5) . . ?
O4 C1 C2 118.9(6) . . ?
O3 C1 C2 119.1(6) . . ?
O4 C1 Cu1 62.1(3) . . ?
O3 C1 Cu1 59.8(3) . . ?
C2 C1 Cu1 174.5(4) . . ?
C7 C2 C3 119.7(5) . . ?
C7 C2 C1 118.3(6) . . ?
C3 C2 C1 122.0(5) . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 C11 119.0(5) . 4_545 ?
C6 C5 C11 120.4(5) . 4_545 ?
C5 C6 C7 118.7(5) . . ?
C5 C6 C8 123.5(5) . . ?
C7 C6 C8 117.7(5) . . ?
C2 C7 C6 120.6(6) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C10 C8 C9 117.6(6) . . ?
C10 C8 C6 122.6(5) . . ?
C9 C8 C6 119.7(5) . . ?
C9 C9 C8 120.7(4) 2 . ?
C9 C9 H9 119.7 2 . ?
C8 C9 H9 119.7 . . ?
C8 C10 C10 121.7(4) . 2 ?
C8 C10 H10 119.2 . . ?
C10 C10 H10 119.2 2 . ?
O2 C11 O1 124.9(5) . 7 ?
O2 C11 C5 117.6(5) . 4 ?
O1 C11 C5 117.4(5) 7 4 ?
N2 C12 C13 124.2(7) . . ?
N2 C12 H12 117.9 . . ?
C13 C12 H12 117.9 . . ?
C12 C13 C14 117.7(8) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 117.8(7) . . ?
C16 C15 C23 119.0(8) . . ?
C14 C15 C23 123.2(7) . . ?
N2 C16 C15 122.1(7) . . ?
N2 C16 C17 117.0(5) . . ?
C15 C16 C17 120.8(6) . . ?
N1 C17 C21 121.9(7) . . ?
N1 C17 C16 117.6(6) . . ?
C21 C17 C16 120.4(6) . . ?
N1 C18 C19 122.2(7) . . ?
N1 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 120.1(8) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.9(7) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C17 C21 C20 117.9(6) . . ?
C17 C21 C22 116.3(7) . . ?
C20 C21 C22 125.8(7) . . ?
C23 C22 C21 122.2(7) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C15 121.1(7) . . ?
C22 C23 H23 119.4 . . ?
C15 C23 H23 119.4 . . ?
O1 Cu1 O2 93.85(16) . . y
O1 Cu1 N1 99.07(18) . . y
O2 Cu1 N1 100.82(19) . . y
O1 Cu1 N2 93.42(18) . . y
O2 Cu1 N2 172.72(19) . . y
N1 Cu1 N2 77.6(2) . . y
O1 Cu1 O3 99.31(17) . . y
O2 Cu1 O3 86.67(17) . . y
N1 Cu1 O3 159.61(19) . . y
N2 Cu1 O3 92.53(19) . . y
O1 Cu1 O4 159.43(16) . . y
O2 Cu1 O4 87.70(16) . . y
N1 Cu1 O4 100.78(17) . . y
N2 Cu1 O4 85.62(18) . . y
O3 Cu1 O4 60.26(16) . . y
O1 Cu1 C1 129.7(2) . . ?
O2 Cu1 C1 86.21(18) . . ?
N1 Cu1 C1 130.3(2) . . ?
N2 Cu1 C1 89.4(2) . . ?
O3 Cu1 C1 30.45(19) . . ?
O4 Cu1 C1 29.82(18) . . ?
C18 N1 C17 117.9(6) . . ?
C18 N1 Cu1 128.6(4) . . ?
C17 N1 Cu1 113.3(4) . . ?
C12 N2 C16 118.1(6) . . ?
C12 N2 Cu1 127.7(5) . . ?
C16 N2 Cu1 114.1(4) . . ?
C11 O1 Cu1 131.1(4) 7 . ?
C11 O2 Cu1 126.7(4) . . ?
C1 O3 Cu1 89.8(3) . . ?
C1 O4 Cu1 88.1(4) . . ?
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
C1 O4 1.240(7) . ?
C1 O3 1.263(8) . ?
C1 C2 1.513(8) . ?
C1 Cu1 2.492(6) . ?
C2 C7 1.377(9) . ?
C2 C3 1.387(9) . ?
C3 C4 1.396(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(9) . ?
C5 C11 1.527(8) 4_545 ?
C6 C7 1.424(8) . ?
C6 C8 1.466(8) . ?
C7 H7 0.9300 . ?
C8 C10 1.383(9) . ?
C8 C9 1.399(8) . ?
C9 C9 1.389(12) 2 ?
C9 H9 0.9300 . ?
C10 C10 1.365(13) 2 ?
C10 H10 0.9300 . ?
C11 O2 1.260(7) . ?
C11 O1 1.251(7) 7 ?
C11 C5 1.527(8) 4 ?
C12 N2 1.325(9) . ?
C12 C13 1.397(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(9) . ?
C15 C23 1.401(11) . ?
C16 N2 1.361(8) . ?
C16 C17 1.408(9) . ?
C17 N1 1.377(8) . ?
C17 C21 1.415(9) . ?
C18 N1 1.332(9) . ?
C18 C19 1.401(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.462(10) . ?
C22 C23 1.342(12) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
Cu1 O1 2.064(4) . y
Cu1 O2 2.072(4) . y
Cu1 N1 2.123(5) . y
Cu1 N2 2.129(5) . y
Cu1 O3 2.153(4) . y
Cu1 O4 2.204(4) . y
O1 C11 1.251(7) 7 ?
