#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/30/7223054.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_7223054
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            'C25 H21 N4 Ni O5'
_chemical_formula_weight         516.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.686(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.455(6)
_cell_length_b                   17.478(14)
_cell_length_c                   17.024(13)
_cell_measurement_reflns_used    1559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.46
_cell_measurement_theta_min      2.44
_cell_volume                     2172(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10912
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.8717
_exptl_absorpt_correction_T_min  0.7919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0553
_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)+(0.0807P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                2404
_reflns_number_total             3819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01740h2.cif
_cod_data_source_block           3
_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      P2(1)/n
_cod_database_code               7223054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 1.0045(6) 0.7150(3) 0.6650(3) 0.0364(11) Uani 1 1 d .
C2 C 1.0201(5) 0.6747(2) 0.5888(2) 0.0295(10) Uani 1 1 d .
C3 C 1.1673(5) 0.6277(2) 0.5842(2) 0.0322(10) Uani 1 1 d .
H3 H 1.2564 0.6190 0.6301 0.039 Uiso 1 1 calc R
C4 C 1.1849(5) 0.5934(2) 0.5127(2) 0.0296(10) Uani 1 1 d .
C5 C 1.0446(5) 0.6045(2) 0.4456(2) 0.0295(10) Uani 1 1 d .
H5 H 1.0514 0.5806 0.3975 0.035 Uiso 1 1 calc R
C6 C 0.8953(5) 0.6506(2) 0.4496(2) 0.0286(10) Uani 1 1 d .
C7 C 0.8833(5) 0.6854(2) 0.5205(2) 0.0313(10) Uani 1 1 d .
H7 H 0.7832 0.7163 0.5232 0.038 Uiso 1 1 calc R
C8 C 0.7442(5) 0.6634(3) 0.3772(2) 0.0339(10) Uani 1 1 d .
C9 C 0.8915(7) 0.9681(3) 0.7631(3) 0.0532(14) Uani 1 1 d .
H9 H 1.0152 0.9803 0.7706 0.064 Uiso 1 1 calc R
C10 C 0.7518(6) 1.0198(3) 0.7453(3) 0.0502(13) Uani 1 1 d .
H10 H 0.7613 1.0724 0.7387 0.060 Uiso 1 1 calc R
C11 C 0.6463(6) 0.9052(3) 0.7526(3) 0.0426(12) Uani 1 1 d .
H11 H 0.5636 0.8650 0.7509 0.051 Uiso 1 1 calc R
C12 C 0.4082(6) 1.0070(3) 0.7169(3) 0.0462(12) Uani 1 1 d .
H12A H 0.4055 1.0605 0.7317 0.055 Uiso 1 1 calc R
H12B H 0.3305 0.9789 0.7461 0.055 Uiso 1 1 calc R
C13 C 0.3351(6) 0.9987(3) 0.6285(3) 0.0396(11) Uani 1 1 d .
C14 C 0.2544(6) 0.9306(3) 0.5974(3) 0.0448(12) Uani 1 1 d .
H14 H 0.2425 0.8910 0.6324 0.054 Uiso 1 1 calc R
C15 C 0.1915(6) 0.9202(3) 0.5165(3) 0.0438(12) Uani 1 1 d .
C16 C 0.2091(6) 0.9800(3) 0.4648(3) 0.0523(14) Uani 1 1 d .
H16 H 0.1676 0.9739 0.4098 0.063 Uiso 1 1 calc R
C17 C 0.2877(7) 1.0481(3) 0.4945(3) 0.0567(14) Uani 1 1 d .
H17 H 0.2984 1.0879 0.4595 0.068 Uiso 1 1 calc R
C18 C 0.3505(6) 1.0580(3) 0.5759(3) 0.0475(13) Uani 1 1 d .
H18 H 0.4031 1.1042 0.5955 0.057 Uiso 1 1 calc R
C19 C 0.1012(6) 0.8452(3) 0.4869(3) 0.0557(14) Uani 1 1 d .
H19A H 0.1475 0.8058 0.5258 0.067 Uiso 1 1 calc R
H19B H -0.0293 0.8499 0.4848 0.067 Uiso 1 1 calc R
C20 C 0.2784(6) 0.7863(3) 0.3927(3) 0.0424(12) Uani 1 1 d .
H20 H 0.3835 0.7770 0.4314 0.051 Uiso 1 1 calc R
C21 C 0.0886(6) 0.7911(3) 0.2825(3) 0.0487(13) Uani 1 1 d .
H21 H 0.0355 0.7856 0.2285 0.058 Uiso 1 1 calc R
C22 C 0.0063(6) 0.8227(3) 0.3374(3) 0.0549(14) Uani 1 1 d .
H22 H -0.1116 0.8428 0.3286 0.066 Uiso 1 1 calc R
C23 C 1.3300(5) 0.4807(3) 0.4578(2) 0.0356(11) Uani 1 1 d .
H23 H 1.2150 0.4672 0.4286 0.043 Uiso 1 1 calc R
C24 C 1.5204(5) 0.5638(3) 0.5483(3) 0.0385(11) Uani 1 1 d .
H24 H 1.5364 0.6068 0.5811 0.046 Uiso 1 1 calc R
C26 C 1.3470(5) 0.5451(2) 0.5063(2) 0.0274(9) Uani 1 1 d .
N1 N 0.8247(5) 0.8963(2) 0.7683(2) 0.0386(9) Uani 1 1 d .
N2 N 0.5964(5) 0.9782(2) 0.7394(2) 0.0372(9) Uani 1 1 d .
N3 N 0.1278(5) 0.8199(2) 0.4086(2) 0.0444(10) Uani 1 1 d .
N4 N 0.2617(5) 0.7681(2) 0.3170(2) 0.0403(9) Uani 1 1 d .
O1 O 0.8943(5) 0.7712(2) 0.65958(18) 0.0543(9) Uani 1 1 d .
O2 O 1.0962(4) 0.69591(18) 0.73087(17) 0.0414(8) Uani 1 1 d .
O3 O 0.6110(4) 0.70451(19) 0.38903(17) 0.0476(9) Uani 1 1 d .
O4 O 0.7506(4) 0.63762(19) 0.31017(17) 0.0454(8) Uani 1 1 d .
Ni1 Ni 0.95994(7) 0.79424(4) 0.77898(3) 0.0378(2) 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'
Ni Ni 0.3393 1.1124 '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
O2 C1 O1 120.3(4) . .
O2 C1 C2 122.2(4) . .
O1 C1 C2 117.5(4) . .
O2 C1 Ni1 64.8(2) . .
O1 C1 Ni1 55.5(2) . .
C2 C1 Ni1 172.7(3) . .
C3 C2 C7 119.1(4) . .
C3 C2 C1 121.9(4) . .
C7 C2 C1 119.1(4) . .
C2 C3 C4 121.5(4) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C3 C4 C5 118.0(4) . .
C3 C4 C26 121.9(3) . .
C5 C4 C26 120.1(4) . .
C6 C5 C4 121.1(4) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C7 C6 C5 119.8(3) . .
C7 C6 C8 118.9(4) . .
C5 C6 C8 121.3(4) . .
C6 C7 C2 120.5(4) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
O4 C8 O3 121.9(4) . .
O4 C8 C6 122.5(4) . .
O3 C8 C6 115.5(4) . .
N1 C9 C10 110.6(4) . .
N1 C9 H9 124.7 . .
C10 C9 H9 124.7 . .
N2 C10 C9 105.3(4) . .
N2 C10 H10 127.4 . .
C9 C10 H10 127.4 . .
N1 C11 N2 112.5(4) . .
N1 C11 H11 123.7 . .
N2 C11 H11 123.7 . .
N2 C12 C13 111.3(4) . .
N2 C12 H12A 109.4 . .
C13 C12 H12A 109.4 . .
N2 C12 H12B 109.4 . .
C13 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C14 C13 C18 118.7(4) . .
C14 C13 C12 120.4(4) . .
C18 C13 C12 120.9(4) . .
C15 C14 C13 121.9(5) . .
C15 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
C14 C15 C16 118.6(5) . .
C14 C15 C19 119.2(5) . .
C16 C15 C19 122.2(5) . .
C17 C16 C15 120.3(5) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.6(5) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C13 119.9(5) . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
N3 C19 C15 115.8(4) . .
N3 C19 H19A 108.3 . .
C15 C19 H19A 108.3 . .
N3 C19 H19B 108.3 . .
C15 C19 H19B 108.3 . .
H19A C19 H19B 107.4 . .
N4 C20 N3 112.8(4) . .
N4 C20 H20 123.6 . .
N3 C20 H20 123.6 . .
C22 C21 N4 110.4(5) . .
C22 C21 H21 124.8 . .
N4 C21 H21 124.8 . .
C21 C22 N3 106.9(4) . .
C21 C22 H22 126.5 . .
N3 C22 H22 126.5 . .
C24 C23 C26 121.6(4) 3_866 .
C24 C23 H23 119.2 3_866 .
C26 C23 H23 119.2 . .
C23 C24 C26 120.9(4) 3_866 .
C23 C24 H24 119.6 3_866 .
C26 C24 H24 119.6 . .
C24 C26 C23 117.5(4) . .
C24 C26 C4 120.9(4) . .
C23 C26 C4 121.5(3) . .
C11 N1 C9 104.4(4) . .
C11 N1 Ni1 125.7(3) . .
C9 N1 Ni1 129.2(3) . .
C11 N2 C10 107.2(4) . .
C11 N2 C12 126.2(4) . .
C10 N2 C12 126.5(4) . .
C20 N3 C22 105.6(4) . .
C20 N3 C19 126.3(4) . .
C22 N3 C19 128.0(4) . .
C20 N4 C21 104.2(4) . .
C20 N4 Ni1 120.7(3) . 4_575
C21 N4 Ni1 134.6(3) . 4_575
C1 O1 Ni1 93.4(3) . .
C1 O2 Ni1 85.2(3) . .
C8 O3 Ni1 99.7(3) . 4_575
O3 Ni1 O1 157.48(13) 4_676 .
O3 Ni1 N1 104.51(14) 4_676 .
O1 Ni1 N1 93.99(13) . .
O3 Ni1 N4 90.87(14) 4_676 4_676
O1 Ni1 N4 99.69(15) . 4_676
N1 Ni1 N4 96.80(16) . 4_676
O3 Ni1 O2 98.14(13) 4_676 .
O1 Ni1 O2 61.09(12) . .
N1 Ni1 O2 153.32(13) . .
N4 Ni1 O2 96.76(14) 4_676 .
O3 Ni1 C1 127.62(15) 4_676 .
O1 Ni1 C1 31.07(13) . .
N1 Ni1 C1 124.44(15) . .
N4 Ni1 C1 99.88(15) 4_676 .
O2 Ni1 C1 30.02(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.235(5) .
C1 O1 1.272(5) .
C1 C2 1.501(6) .
C1 Ni1 2.461(5) .
C2 C3 1.385(5) .
C2 C7 1.395(5) .
C3 C4 1.388(6) .
C3 H3 0.9300 .
C4 C5 1.397(5) .
C4 C26 1.496(5) .
C5 C6 1.387(5) .
C5 H5 0.9300 .
C6 C7 1.371(5) .
C6 C8 1.509(5) .
C7 H7 0.9300 .
C8 O4 1.237(5) .
C8 O3 1.274(5) .
C9 N1 1.359(6) .
C9 C10 1.366(7) .
C9 H9 0.9300 .
C10 N2 1.354(6) .
C10 H10 0.9300 .
C11 N1 1.312(5) .
C11 N2 1.337(6) .
C11 H11 0.9300 .
C12 N2 1.466(5) .
C12 C13 1.501(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.389(6) .
C13 C18 1.389(6) .
C14 C15 1.375(6) .
C14 H14 0.9300 .
C15 C16 1.390(7) .
C15 C19 1.511(7) .
C16 C17 1.378(7) .
C16 H16 0.9300 .
C17 C18 1.380(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 N3 1.455(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N4 1.308(6) .
C20 N3 1.342(5) .
C20 H20 0.9300 .
C21 C22 1.337(7) .
C21 N4 1.365(5) .
C21 H21 0.9300 .
C22 N3 1.359(6) .
C22 H22 0.9300 .
C23 C24 1.381(6) 3_866
C23 C26 1.387(6) .
C23 H23 0.9300 .
C24 C23 1.381(6) 3_866
C24 C26 1.383(5) .
C24 H24 0.9300 .
N1 Ni1 2.039(4) .
N4 Ni1 2.045(4) 4_575
O1 Ni1 2.032(3) .
O2 Ni1 2.235(3) .
O3 Ni1 1.981(3) 4_575
Ni1 O3 1.981(3) 4_676
Ni1 N4 2.045(4) 4_676
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.002 0.722 0.087 17 3 ' '
2 -0.002 0.278 0.913 17 3 ' '
3 0.502 0.778 0.587 17 3 ' '
4 0.498 0.222 0.413 17 3 ' '
