#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:48:30 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/28/7232817.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_7232817
loop_
_publ_author_name
'Cui, Lian-sheng'
'Meng, Xiang-min'
'Li, Yong-gang'
'Huang, Ke-rui'
'Li, Yuan-cheng'
'Long, Jin-qiao'
'Yao, Peng-fei'
_publ_section_title
;
 Syntheses, structural diversity, and photocatalytic-degradation
 properties for methylene blue of Co(ii) and Ni(ii) MOFs based on
 terephthalic acid and different imidazole bridging ligands
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3798
_journal_paper_doi               10.1039/C9CE00433E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C26 H18 Co N4 O4'
_chemical_formula_weight         509.37
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-09 deposited with the CCDC.    2019-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1863(5)
_cell_length_b                   17.4063(7)
_cell_length_c                   9.3405(4)
_cell_measurement_reflns_used    27550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.505
_cell_measurement_theta_min      3.09
_cell_volume                     2143.88(15)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0086
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26746
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.7286
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0266
_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)+(0.0377P)²+1.0962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                1829
_reflns_number_total             1994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00433e2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232814--7232819.cif.
;
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7232817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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
Co1 Co 0.81603(2) 0.7500 0.7500 0.02458(12) Uani 1 2 d S
N1 N 0.56574(11) 0.84403(8) 0.54597(16) 0.0309(3) Uani 1 1 d .
N2 N 0.71235(10) 0.79475(8) 0.61082(16) 0.0299(3) Uani 1 1 d .
O1 O 0.91873(9) 0.68459(6) 0.65416(14) 0.0337(3) Uani 1 1 d .
O2 O 0.78177(10) 0.61844(8) 0.60331(19) 0.0491(4) Uani 1 1 d .
C1 C 0.63386(13) 0.83590(10) 0.65232(19) 0.0322(4) Uani 1 1 d .
H1 H 0.6264 0.8567 0.7434 0.039 Uiso 1 1 calc R
C2 C 0.69290(13) 0.77555(11) 0.4701(2) 0.0362(4) Uani 1 1 d .
H2 H 0.7352 0.7460 0.4125 0.043 Uiso 1 1 calc R
C3 C 0.60359(14) 0.80599(11) 0.4282(2) 0.0379(4) Uani 1 1 d .
H3 H 0.5737 0.8021 0.3383 0.045 Uiso 1 1 calc R
C4 C 0.47309(13) 0.88746(10) 0.55058(19) 0.0309(4) Uani 1 1 d .
C5 C 0.41681(14) 0.89201(11) 0.6749(2) 0.0388(4) Uani 1 1 d .
H5 H 0.4371 0.8652 0.7561 0.047 Uiso 1 1 calc R
C6 C 0.32966(14) 0.93677(11) 0.6780(2) 0.0382(4) Uani 1 1 d .
H6 H 0.2926 0.9406 0.7624 0.046 Uiso 1 1 calc R
C7 C 0.29681(13) 0.97610(10) 0.55646(19) 0.0302(4) Uani 1 1 d .
C8 C 0.35443(13) 0.96935(10) 0.43208(18) 0.0308(4) Uani 1 1 d .
H8 H 0.3332 0.9942 0.3492 0.037 Uiso 1 1 calc R
C9 C 0.44269(13) 0.92637(10) 0.42940(19) 0.0314(4) Uani 1 1 d .
H9 H 0.4813 0.9238 0.3462 0.038 Uiso 1 1 calc R
C10 C 0.87452(13) 0.62504(9) 0.60441(18) 0.0285(4) Uani 1 1 d .
C11 C 0.94050(12) 0.56068(9) 0.54996(17) 0.0252(3) Uani 1 1 d .
C12 C 0.89812(13) 0.48879(9) 0.52484(18) 0.0293(4) Uani 1 1 d .
H12 H 0.8294 0.4810 0.5418 0.035 Uiso 1 1 calc R
C13 C 1.04325(13) 0.57127(9) 0.52503(19) 0.0289(4) Uani 1 1 d .
H13 H 1.0727 0.6190 0.5419 0.035 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'
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'
Co Co 0.3494 0.9721 '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
O1 Co1 O1 93.84(7) 4_566 .
O1 Co1 N2 121.73(5) 4_566 .
O1 Co1 N2 112.89(6) . .
O1 Co1 N2 112.89(6) 4_566 4_566
O1 Co1 N2 121.73(5) . 4_566
N2 Co1 N2 95.89(8) . 4_566
C1 N1 C3 107.26(14) . .
C1 N1 C4 126.88(15) . .
C3 N1 C4 125.79(15) . .
C1 N2 C2 105.42(14) . .
C1 N2 Co1 123.12(12) . .
C2 N2 Co1 129.69(12) . .
C10 O1 Co1 108.58(10) . .
N2 C1 N1 111.36(15) . .
N2 C1 H1 124.3 . .
N1 C1 H1 124.3 . .
C3 C2 N2 110.06(16) . .
C3 C2 H2 125.0 . .
N2 C2 H2 125.0 . .
C2 C3 N1 105.89(16) . .
C2 C3 H3 127.1 . .
N1 C3 H3 127.1 . .
C9 C4 C5 120.41(16) . .
C9 C4 N1 118.75(16) . .
C5 C4 N1 120.82(16) . .
C4 C5 C6 119.64(17) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C7 121.04(17) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C8 C7 C6 117.90(16) . .
C8 C7 C7 119.96(11) . 2_575
C6 C7 C7 122.14(11) . 2_575
C9 C8 C7 121.29(16) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C4 C9 C8 119.69(16) . .
C4 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
O2 C10 O1 122.24(15) . .
O2 C10 C11 120.16(15) . .
O1 C10 C11 117.57(14) . .
C13 C11 C12 118.94(15) . .
C13 C11 C10 121.45(15) . .
C12 C11 C10 119.61(14) . .
C13 C12 C11 120.88(15) 5_766 .
C13 C12 H12 119.6 5_766 .
C11 C12 H12 119.6 . .
C12 C13 C11 120.18(15) 5_766 .
C12 C13 H13 119.9 5_766 .
C11 C13 H13 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.9828(11) 4_566
Co1 O1 1.9828(11) .
Co1 N2 2.0411(14) .
Co1 N2 2.0411(14) 4_566
N1 C1 1.347(2) .
N1 C3 1.377(2) .
N1 C4 1.437(2) .
N2 C1 1.317(2) .
N2 C2 1.380(2) .
O1 C10 1.277(2) .
O2 C10 1.228(2) .
C1 H1 0.9300 .
C2 C3 1.349(3) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.379(2) .
C4 C5 1.380(3) .
C5 C6 1.389(3) .
C5 H5 0.9300 .
C6 C7 1.395(2) .
C6 H6 0.9300 .
C7 C8 1.393(2) .
C7 C7 1.489(3) 2_575
C8 C9 1.384(2) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.507(2) .
C11 C13 1.387(2) .
C11 C12 1.390(2) .
C12 C13 1.381(2) 5_766
C12 H12 0.9300 .
C13 C12 1.381(2) 5_766
C13 H13 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Co1 N2 C1 -74.04(15) 4_566 .
O1 Co1 N2 C1 175.67(13) . .
N2 Co1 N2 C1 47.54(12) 4_566 .
O1 Co1 N2 C2 123.36(15) 4_566 .
O1 Co1 N2 C2 13.08(17) . .
N2 Co1 N2 C2 -115.06(17) 4_566 .
O1 Co1 O1 C10 166.85(13) 4_566 .
N2 Co1 O1 C10 -66.24(12) . .
N2 Co1 O1 C10 46.85(13) 4_566 .
C2 N2 C1 N1 -0.1(2) . .
Co1 N2 C1 N1 -166.27(11) . .
C3 N1 C1 N2 -0.5(2) . .
C4 N1 C1 N2 -177.50(16) . .
C1 N2 C2 C3 0.6(2) . .
Co1 N2 C2 C3 165.56(13) . .
N2 C2 C3 N1 -0.9(2) . .
C1 N1 C3 C2 0.8(2) . .
C4 N1 C3 C2 177.90(16) . .
C1 N1 C4 C9 143.33(18) . .
C3 N1 C4 C9 -33.2(3) . .
C1 N1 C4 C5 -34.9(3) . .
C3 N1 C4 C5 148.59(19) . .
C9 C4 C5 C6 -0.7(3) . .
N1 C4 C5 C6 177.52(17) . .
C4 C5 C6 C7 1.3(3) . .
C5 C6 C7 C8 -0.3(3) . .
C5 C6 C7 C7 179.4(2) . 2_575
C6 C7 C8 C9 -1.3(3) . .
C7 C7 C8 C9 178.93(18) 2_575 .
C5 C4 C9 C8 -0.9(3) . .
N1 C4 C9 C8 -179.16(15) . .
C7 C8 C9 C4 2.0(3) . .
Co1 O1 C10 O2 8.7(2) . .
Co1 O1 C10 C11 -169.48(12) . .
O2 C10 C11 C13 167.96(18) . .
O1 C10 C11 C13 -13.8(2) . .
O2 C10 C11 C12 -12.5(3) . .
O1 C10 C11 C12 165.73(16) . .
C13 C11 C12 C13 -0.4(3) . 5_766
C10 C11 C12 C13 -179.98(15) . 5_766
C12 C11 C13 C12 0.4(3) . 5_766
C10 C11 C13 C12 179.97(15) . 5_766
