#------------------------------------------------------------------------------
#$Date: 2015-07-10 23:38:24 +0300 (Fri, 10 Jul 2015) $
#$Revision: 143369 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/05/7220507.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_7220507
loop_
_publ_author_name
'Su, Yanqing'
'Li, Xinxiong'
'Li, Xiaoju'
'Pan, Hui'
'Wang, Ruihu'
_publ_section_title
;
 Effects of hydroxy substituents on Cu(ii) coordination polymers based on
 5-hydroxyisophthalate derivatives and
 1,4-bis(2-methylimidazol-1-yl)benzene
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4883
_journal_paper_doi               10.1039/C5CE00774G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C34 H34 Cu2 N4 O12'
_chemical_formula_weight         817.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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
;
2015-01-18 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 130.001(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.182(11)
_cell_length_b                   12.610(5)
_cell_length_c                   17.333(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3881(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14575
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.8735
_exptl_absorpt_correction_T_min  0.8186
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0443P)²+2.5155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                3826
_reflns_number_total             4308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00774g2.cif
_cod_data_source_block           d:\syq\03b-sq~1\final
_cod_depositor_comments
'Adding full bibliography for 7220504--7220509.cif.'
_cod_database_code               7220507
_audit_block_doi                 10.5517/cc141fj4
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 0.292514(11) 0.148243(16) 0.152315(15) 0.02861(8) Uani 1 1 d .
O1 O 0.15349(7) 0.21688(10) 0.01197(10) 0.0373(3) Uani 1 1 d .
O2 O 0.20132(6) 0.05696(9) 0.07160(9) 0.0307(3) Uani 1 1 d .
O3 O -0.12119(7) 0.25515(10) -0.27297(10) 0.0384(3) Uani 1 1 d .
O4 O -0.18695(8) 0.10879(12) -0.35792(10) 0.0499(4) Uani 1 1 d .
O5 O -0.03541(7) -0.17566(11) -0.10244(11) 0.0459(4) Uani 1 1 d .
O1W O 0.30258(7) 0.13417(9) 0.04890(9) 0.0309(3) Uani 1 1 d .
H6A H 0.3251 0.1808 0.0413 0.037 Uiso 1 1 d R
H6B H 0.2609 0.1290 -0.0107 0.037 Uiso 1 1 d R
N1 N 0.29626(8) 0.13685(11) 0.26994(11) 0.0311(3) Uani 1 1 d .
N2 N 0.28197(9) 0.16180(11) 0.38214(12) 0.0305(3) Uani 1 1 d .
C2 C 0.14577(9) 0.11872(14) 0.01229(12) 0.0273(3) Uani 1 1 d .
C3 C 0.06824(9) 0.07121(13) -0.05906(12) 0.0274(3) Uani 1 1 d .
C4 C 0.00920(9) 0.13190(13) -0.13777(13) 0.0286(4) Uani 1 1 d .
H4 H 0.0177 0.2012 -0.1465 0.034 Uiso 1 1 calc R
C5 C -0.06302(9) 0.08882(14) -0.20389(12) 0.0290(4) Uani 1 1 d .
C6 C -0.07561(10) -0.01518(15) -0.19112(13) 0.0342(4) Uani 1 1 d .
H6 H -0.1235 -0.0445 -0.2365 0.041 Uiso 1 1 calc R
C7 C -0.01659(10) -0.07556(14) -0.11039(13) 0.0331(4) Uani 1 1 d .
C8 C 0.05531(9) -0.03233(13) -0.04466(13) 0.0311(4) Uani 1 1 d .
H8 H 0.0949 -0.0724 0.0090 0.037 Uiso 1 1 calc R
C9 C -0.12935(10) 0.15484(14) -0.28612(13) 0.0317(4) Uani 1 1 d .
C10 C 0.02182(10) -0.23795(14) -0.01685(15) 0.0384(4) Uani 1 1 d .
H10A H 0.0449 -0.1984 0.0448 0.046 Uiso 1 1 calc R
H10B H 0.0606 -0.2568 -0.0205 0.046 Uiso 1 1 calc R
C11 C -0.01590(13) -0.33651(16) -0.0185(2) 0.0539(6) Uani 1 1 d .
H11A H -0.0584 -0.3167 -0.0240 0.081 Uiso 1 1 calc R
H11B H 0.0193 -0.3758 0.0427 0.081 Uiso 1 1 calc R
H11C H -0.0325 -0.3797 -0.0751 0.081 Uiso 1 1 calc R
C12 C 0.22990(14) 0.30367(18) 0.24936(17) 0.0520(6) Uani 1 1 d .
H12A H 0.2650 0.3614 0.2829 0.078 Uiso 1 1 calc R
H12B H 0.1904 0.3137 0.2524 0.078 Uiso 1 1 calc R
H12C H 0.2088 0.3014 0.1802 0.078 Uiso 1 1 calc R
C13 C 0.26952(10) 0.20230(14) 0.29967(13) 0.0307(4) Uani 1 1 d .
C14 C 0.32650(11) 0.05123(14) 0.33484(15) 0.0371(4) Uani 1 1 d .
H14 H 0.3493 -0.0071 0.3313 0.044 Uiso 1 1 calc R
C15 C 0.31792(11) 0.06508(14) 0.40353(15) 0.0369(4) Uani 1 1 d .
H15 H 0.3331 0.0189 0.4554 0.044 Uiso 1 1 calc R
C16 C 0.23408(12) 0.14381(14) 0.47148(15) 0.0362(4) Uani 1 1 d .
H16 H 0.2232 0.0730 0.4521 0.043 Uiso 1 1 calc R
C17 C 0.26424(10) 0.20785(13) 0.44008(13) 0.0298(4) Uani 1 1 d .
C18 C 0.27972(11) 0.31383(14) 0.46822(15) 0.0363(4) Uani 1 1 d .
H18 H 0.2995 0.3565 0.4464 0.044 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
O3 Cu1 O1W 89.40(6) 8_556 .
O3 Cu1 O2 176.79(5) 8_556 .
O1W Cu1 O2 90.11(6) . .
O3 Cu1 N1 90.81(6) 8_556 .
O1W Cu1 N1 168.22(6) . .
O2 Cu1 N1 90.32(6) . .
C2 O2 Cu1 106.28(11) . .
C9 O3 Cu1 121.80(12) . 8_455
C7 O5 C10 117.82(14) . .
C13 N1 C14 106.90(16) . .
C13 N1 Cu1 129.27(12) . .
C14 N1 Cu1 123.78(12) . .
C13 N2 C15 107.20(15) . .
C13 N2 C17 128.45(15) . .
C15 N2 C17 124.33(15) . .
O1 C2 O2 122.38(15) . .
O1 C2 C3 119.30(15) . .
O2 C2 C3 118.32(15) . .
C4 C3 C8 120.16(15) . .
C4 C3 C2 119.45(15) . .
C8 C3 C2 120.37(15) . .
C3 C4 C5 119.89(15) . .
C6 C5 C4 120.00(15) . .
C6 C5 C9 118.69(15) . .
C4 C5 C9 121.21(16) . .
C5 C6 C7 120.18(16) . .
O5 C7 C8 124.76(15) . .
O5 C7 C6 115.64(15) . .
C8 C7 C6 119.61(16) . .
C7 C8 C3 120.12(15) . .
O4 C9 O3 125.73(16) . .
O4 C9 C5 118.50(16) . .
O3 C9 C5 115.73(15) . .
O5 C10 C11 107.02(16) . .
N1 C13 N2 109.83(15) . .
N1 C13 C12 125.25(17) . .
N2 C13 C12 124.90(17) . .
C15 C14 N1 109.54(16) . .
C14 C15 N2 106.52(16) . .
C18 C16 C17 119.44(16) 7_556 .
C16 C17 C18 120.26(17) . .
C16 C17 N2 118.93(15) . .
C18 C17 N2 120.76(16) . .
C16 C18 C17 120.30(17) 7_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.9576(14) 8_556
Cu1 O1W 1.9587(15) .
Cu1 O2 1.9873(13) .
Cu1 N1 1.9893(18) .
O1 C2 1.251(2) .
O2 C2 1.273(2) .
O3 C9 1.278(2) .
O3 Cu1 1.9577(14) 8_455
O4 C9 1.238(2) .
O5 C7 1.371(2) .
O5 C10 1.431(2) .
N1 C13 1.320(2) .
N1 C14 1.382(2) .
N2 C13 1.363(2) .
N2 C15 1.387(2) .
N2 C17 1.430(2) .
C2 C3 1.504(2) .
C3 C4 1.385(2) .
C3 C8 1.398(2) .
C4 C5 1.395(2) .
C5 C6 1.392(3) .
C5 C9 1.507(2) .
C6 C7 1.396(2) .
C7 C8 1.390(2) .
C10 C11 1.510(3) .
C12 C13 1.486(3) .
C14 C15 1.339(3) .
C16 C18 1.382(3) 7_556
C16 C17 1.388(3) .
C17 C18 1.388(2) .
C18 C16 1.382(3) 7_556
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H6A O1 0.85 1.83 2.6569(19) 163.2 7
O1W H6B O4 0.85 1.78 2.615(2) 166.6 2_554
