#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/30/7223052.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_7223052
loop_
_publ_author_name
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Zhao, Xian'
'Zhang, Xiutang'
_publ_section_title
;
 Coligand syntheses, crystal structures, luminescence and photocatalytic
 properties of five coordination polymers based on rigid tetracarboxylic
 acids and imidazole linkers
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9413
_journal_paper_doi               10.1039/C5CE01740H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C36 H26 Cu N4 O8'
_chemical_formula_weight         706.15
_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
_audit_update_record
;
2015-10-11 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.251(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.15(2)
_cell_length_b                   14.463(13)
_cell_length_c                   8.914(8)
_cell_measurement_reflns_used    1680
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.81
_cell_volume                     3113(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      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8514
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.187
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3052
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0672
_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)+(0.1009P)²+15.1817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2004
_reflns_number_gt                2214
_reflns_number_total             3052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01740h2.cif
_cod_data_source_block           1
_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223050--7223054.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7223052
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
_atom_site_disorder_group
C1 C 0.3597(2) 0.8077(4) 0.1053(7) 0.0416(13) Uani 1 1 d . .
H1 H 0.3730 0.7478 0.0941 0.050 Uiso 1 1 calc R .
C2 C 0.3073(2) 0.9260(4) 0.1068(7) 0.0432(14) Uani 1 1 d . .
H2 H 0.2761 0.9632 0.0966 0.052 Uiso 1 1 calc R .
C3 C 0.3563(2) 0.9545(4) 0.1569(7) 0.0471(15) Uani 1 1 d . .
H3 H 0.3659 1.0142 0.1858 0.056 Uiso 1 1 calc R .
C4 C 0.4467(2) 0.8762(3) 0.2026(7) 0.0360(12) Uani 1 1 d . .
C5 C 0.4582(2) 0.8768(4) 0.3530(7) 0.0405(13) Uani 1 1 d . .
H5 H 0.4292 0.8782 0.4213 0.049 Uiso 1 1 calc R .
C6 C 0.4875(2) 0.8753(4) 0.0945(7) 0.0410(13) Uani 1 1 d . .
C7 C 0.4754(3) 0.8727(6) -0.0698(8) 0.073(2) Uani 1 1 d . .
H7A H 0.4717 0.8096 -0.1018 0.109 Uiso 1 1 calc R .
H7B H 0.5052 0.9014 -0.1234 0.109 Uiso 1 1 calc R .
H7C H 0.4416 0.9052 -0.0900 0.109 Uiso 1 1 calc R .
C8 C 0.29497(19) 0.5802(3) 0.1103(6) 0.0295(11) Uani 1 1 d . .
C9 C 0.32880(19) 0.4966(3) 0.0739(5) 0.0285(10) Uani 1 1 d . .
C10 C 0.3136(2) 0.4104(3) 0.1294(6) 0.0334(12) Uani 1 1 d . .
H10 H 0.2831 0.4046 0.1920 0.040 Uiso 1 1 calc R .
C11 C 0.3442(2) 0.3335(3) 0.0906(7) 0.0416(14) Uani 1 1 d . .
C12 C 0.3894(2) 0.3427(3) -0.0022(7) 0.0469(15) Uani 1 1 d . .
H12 H 0.4098 0.2904 -0.0275 0.056 Uiso 1 1 calc R .
C13 C 0.4051(2) 0.4280(3) -0.0585(6) 0.0373(13) Uani 1 1 d . .
C14 C 0.3740(2) 0.5042(3) -0.0214(6) 0.0325(11) Uani 1 1 d . .
H14 H 0.3833 0.5617 -0.0606 0.039 Uiso 1 1 calc R .
C15 C 0.4544(2) 0.4355(3) -0.1576(7) 0.0467(13) Uani 1 1 d U .
C18 C 0.3286(3) 0.2395(4) 0.1431(9) 0.0571(19) Uani 1 1 d . .
Cu1 Cu 0.2500 0.7500 0.0000 0.0288(3) Uani 1 2 d S .
N1 N 0.38980(17) 0.8785(3) 0.1575(5) 0.0381(11) Uani 1 1 d . .
N2 N 0.30943(16) 0.8335(3) 0.0723(5) 0.0344(10) Uani 1 1 d . .
O1 O 0.30059(13) 0.6472(2) 0.0199(4) 0.0331(8) Uani 1 1 d . .
O2 O 0.26360(16) 0.5786(2) 0.2201(5) 0.0458(10) Uani 1 1 d . .
O3 O 0.27923(18) 0.2342(3) 0.2016(5) 0.0525(12) Uani 1 1 d . .
H3A H 0.2712 0.1798 0.2153 0.079 Uiso 1 1 calc R .
O4 O 0.3598(3) 0.1744(3) 0.1324(9) 0.112(3) Uani 1 1 d . .
C16 C 0.4611(5) 0.3632(7) -0.2650(14) 0.0447(18) Uani 0.50 1 d PU 2
H16 H 0.4439 0.3057 -0.2342 0.054 Uiso 0.50 1 d PR 2
C16A C 0.4940(5) 0.3638(7) -0.1486(15) 0.0465(18) Uani 0.50 1 d PU 1
H16A H 0.4781 0.3061 -0.1142 0.056 Uiso 0.50 1 d PR 1
C17A C 0.4904(5) 0.5138(7) -0.1612(15) 0.0484(19) Uani 0.50 1 d PDU 2
H17A H 0.5003 0.5540 -0.0842 0.058 Uiso 0.50 1 calc PR 2
C17 C 0.4637(5) 0.5123(7) -0.2450(14) 0.0471(19) Uani 0.50 1 d PDU 1
H17 H 0.4384 0.5532 -0.2874 0.057 Uiso 0.50 1 calc PR 1
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
N2 C1 N1 111.3(4) . .
C3 C2 N2 110.0(5) . .
C2 C3 N1 106.2(5) . .
C5 C4 C6 122.8(5) . .
C5 C4 N1 117.8(5) . .
C6 C4 N1 119.4(5) . .
C4 C5 C6 121.1(5) . 2_655
C4 C6 C5 116.1(5) . 2_655
C4 C6 C7 123.2(5) . .
C5 C6 C7 120.6(6) 2_655 .
O2 C8 O1 125.6(4) . .
O2 C8 C9 119.5(4) . .
O1 C8 C9 114.9(4) . .
C14 C9 C10 119.9(4) . .
C14 C9 C8 119.9(4) . .
C10 C9 C8 120.1(4) . .
C11 C10 C9 119.4(4) . .
C10 C11 C12 120.0(5) . .
C10 C11 C18 121.5(5) . .
C12 C11 C18 118.5(4) . .
C11 C12 C13 121.4(5) . .
C14 C13 C12 118.4(4) . .
C14 C13 C15 121.6(4) . .
C12 C13 C15 120.0(4) . .
C13 C14 C9 121.0(4) . .
C17 C15 C16A 120.9(7) . .
C17 C15 C17A 41.1(4) . .
C16A C15 C17A 99.9(7) . .
C17 C15 C16 101.1(7) . .
C16A C15 C16 54.7(7) . .
C17A C15 C16 119.7(7) . .
C17 C15 C13 121.8(6) . .
C16A C15 C13 117.1(6) . .
C17A C15 C13 124.0(6) . .
C16 C15 C13 115.9(6) . .
O4 C18 O3 123.8(5) . .
O4 C18 C11 122.0(5) . .
O3 C18 C11 114.2(5) . .
O1 Cu1 O1 180.00 . 7_565
O1 Cu1 N2 91.01(17) . 7_565
O1 Cu1 N2 88.99(17) 7_565 7_565
O1 Cu1 N2 88.99(17) . .
O1 Cu1 N2 91.01(17) 7_565 .
N2 Cu1 N2 180.00 .7_565 .
C1 N1 C3 107.1(4) . .
C1 N1 C4 126.8(4) . .
C3 N1 C4 126.1(4) . .
C1 N2 C2 105.3(4) . .
C1 N2 Cu1 124.9(3) . .
C2 N2 Cu1 129.7(3) . .
C8 O1 Cu1 125.3(3) . .
C15 C16 C16 91.2(9) . 2_654
C15 C16A C16A 93.0(9) . 2_654
C15 C17A C17A 101.2(9) . 2_654
C15 C17 C17 101.2(9) . 2_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.303(6) .
C1 N1 1.338(6) .
C2 C3 1.330(8) .
C2 N2 1.373(7) .
C3 N1 1.363(7) .
C4 C5 1.368(8) .
C4 C6 1.381(8) .
C4 N1 1.430(6) .
C5 C6 1.391(8) 2_655
C6 C5 1.391(8) 2_655
C6 C7 1.493(9) .
C8 O2 1.241(6) .
C8 O1 1.268(6) .
C8 C9 1.496(6) .
C9 C14 1.390(7) .
C9 C10 1.391(7) .
C10 C11 1.379(7) .
C11 C12 1.380(7) .
C11 C18 1.487(7) .
C12 C13 1.386(7) .
C13 C14 1.375(7) .
C13 C15 1.491(7) .
C15 C17 1.375(12) .
C15 C16A 1.412(12) .
C15 C17A 1.427(12) .
C15 C16 1.427(12) .
C18 O4 1.209(7) .
C18 O3 1.306(7) .
Cu1 O1 1.932(3) .
Cu1 O1 1.932(3) 7_565
Cu1 N2 1.981(4) 7_565
Cu1 N2 1.981(4) .
C16 C16 1.90(2) 2_654
C16A C16A 1.83(2) 2_654
C17A C17A 1.65(2) 2_654
C17 C17 1.76(2) 2_654
