#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:37:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236041.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_7236041
loop_
_publ_author_name
'Bhattacharya, Sudeshna'
'Bala, Sukhen'
'Mondal, Raju'
_publ_section_title
;
 Design of chiral Co(ii)-MOFs and their application in environmental
 remediation and waste water treatment
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              25149
_journal_paper_doi               10.1039/C5RA26154F
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C25 H14 Co F6 N3 O5'
_chemical_formula_weight         609.32
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
;
2015-11-03 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.483(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.393(4)
_cell_length_b                   11.0092(15)
_cell_length_c                   24.857(5)
_cell_measurement_temperature    296(2)
_cell_volume                     6348.4(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31076
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.609
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_refine_diff_density_max         2.144
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.945
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.1006
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2650
_refine_ls_wR_factor_ref         0.3034
_reflns_number_gt                2858
_reflns_number_total             4551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra26154f2.cif
_cod_data_source_block           sbj14713
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6348.4(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7236041
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_assembly
_atom_site_disorder_group
Co1 Co 0.27874(4) 1.13572(9) 0.01549(5) 0.0532(5) Uani 1 1 d . . .
O1 O 0.2183(3) 1.1190(5) 0.0439(3) 0.0709(18) Uani 1 1 d . . .
C2 C 0.1448(4) 1.1501(8) 0.0703(4) 0.061(2) Uani 1 1 d . . .
C11 C 0.0738(4) 0.9522(8) 0.2083(4) 0.062(2) Uani 1 1 d . . .
C5 C 0.0746(4) 1.0653(8) 0.1185(4) 0.062(2) Uani 1 1 d . . .
C8 C 0.0367(4) 1.0173(9) 0.1446(4) 0.069(3) Uani 1 1 d . . .
C1 C 0.1814(4) 1.1898(9) 0.0435(5) 0.070(3) Uani 1 1 d . . .
C3 C 0.1537(4) 1.0362(9) 0.0976(5) 0.085(3) Uani 1 1 d . . .
H3A H 0.1829 0.9858 0.0996 0.102 Uiso 1 1 calc R . .
C12 C 0.0585(4) 0.8469(9) 0.2260(5) 0.072(3) Uani 1 1 d . . .
H12A H 0.0251 0.8064 0.1990 0.086 Uiso 1 1 calc R . .
C7 C 0.0990(4) 1.2190(8) 0.0661(4) 0.068(3) Uani 1 1 d . . .
H7A H 0.0916 1.2940 0.0466 0.082 Uiso 1 1 calc R . .
C16 C 0.1216(4) 1.0137(8) 0.2507(4) 0.079(3) Uani 1 1 d . . .
H16A H 0.1315 1.0873 0.2399 0.094 Uiso 1 1 calc R . .
C4 C 0.1192(4) 0.9995(8) 0.1215(5) 0.081(3) Uani 1 1 d . . .
H4A H 0.1267 0.9245 0.1410 0.097 Uiso 1 1 calc R . .
C9 C 0.0010(5) 1.1145(14) 0.1571(5) 0.092(4) Uani 1 1 d . . .
C6 C 0.0646(4) 1.1800(9) 0.0897(4) 0.067(3) Uani 1 1 d . . .
H6A H 0.0347 1.2288 0.0868 0.081 Uiso 1 1 calc R . .
C10 C -0.0028(6) 0.9205(18) 0.0961(6) 0.111(5) Uani 1 1 d . . .
O2 O 0.1722(3) 1.2951(6) 0.0198(3) 0.085(2) Uani 1 1 d . . .
C15 C 0.1544(4) 0.9696(9) 0.3075(5) 0.088(3) Uani 1 1 d . . .
H15A H 0.1864 1.0132 0.3352 0.105 Uiso 1 1 calc R . .
C14 C 0.1410(4) 0.8593(8) 0.3252(4) 0.065(2) Uani 1 1 d . . .
C17 C 0.1776(4) 0.8129(9) 0.3888(5) 0.071(3) Uani 1 1 d . . .
C13 C 0.0926(4) 0.8007(8) 0.2836(5) 0.066(3) Uani 1 1 d . . .
H13A H 0.0824 0.7275 0.2945 0.079 Uiso 1 1 calc R . .
O5 O 0.2153(3) 0.8813(6) 0.4266(3) 0.0767(19) Uani 1 1 d . . .
O4 O 0.1687(3) 0.7048(6) 0.4001(3) 0.092(2) Uani 1 1 d . . .
C25 C 0.3069(10) 0.9341(18) -0.2641(11) 0.088(7) Uani 0.50 1 d P A 1
C24 C 0.3057(11) 0.8771(18) -0.2197(11) 0.081(7) Uani 0.50 1 d P A 1
H24A H 0.3040 0.7927 -0.2201 0.097 Uiso 0.50 1 calc PR A 1
C23 C 0.3068(7) 0.9394(17) -0.1722(11) 0.068(6) Uani 0.50 1 d P A 1
C22 C 0.3101(7) 0.8801(18) -0.1200(9) 0.060(5) Uani 0.50 1 d P A 1
O3 O 0.3109(9) 0.7585(12) -0.1187(9) 0.135(7) Uani 0.50 1 d P A 1
N3 N 0.3128(6) 0.9378(14) -0.0760(9) 0.110(8) Uani 0.50 1 d P A 1
H3B H 0.3154 1.0152 -0.0785 0.132 Uiso 0.50 1 calc PR A 1
C18 C 0.3353(9) 0.6795(17) 0.1074(10) 0.087(7) Uani 0.50 1 d P B 1
H18A H 0.3449 0.6059 0.0936 0.131 Uiso 0.50 1 calc PR B 1
H18B H 0.3006 0.6675 0.1103 0.131 Uiso 0.50 1 calc PR B 1
H18C H 0.3662 0.7011 0.1468 0.131 Uiso 0.50 1 calc PR B 1
C25' C 0.3031(8) 0.9398(18) 0.3219(11) 0.079(6) Uani 0.50 1 d P C 2
C24' C 0.2991(9) 0.8787(15) 0.2722(9) 0.066(5) Uani 0.50 1 d P C 2
H24B H 0.2929 0.7952 0.2678 0.080 Uiso 0.50 1 calc PR C 2
C23' C 0.3045(8) 0.9451(18) 0.2302(9) 0.073(6) Uani 0.50 1 d P C 2
C22' C 0.3076(7) 0.8827(19) 0.1777(8) 0.065(5) Uani 0.50 1 d P C 2
O3' O 0.3053(9) 0.7612(12) 0.1763(7) 0.133(7) Uani 0.50 1 d P C 2
N3' N 0.3136(7) 0.9406(17) 0.1400(11) 0.107(8) Uani 0.50 1 d P C 2
H3'A H 0.3191 1.0173 0.1468 0.128 Uiso 0.50 1 calc PR C 2
C18' C 0.3347(8) 0.6780(16) -0.0191(9) 0.078(6) Uani 0.50 1 d P D 2
H18D H 0.3443 0.6054 0.0051 0.116 Uiso 0.50 1 calc PR D 2
H18E H 0.3654 0.6979 -0.0278 0.116 Uiso 0.50 1 calc PR D 2
H18F H 0.2998 0.6652 -0.0568 0.116 Uiso 0.50 1 calc PR D 2
N2 N 0.3053(3) 0.9627(7) 0.0273(4) 0.077(3) Uani 1 1 d . A .
C20 C 0.3270(4) 0.7697(8) 0.0118(6) 0.082(3) Uani 1 1 d . . .
C19 C 0.3269(4) 0.7700(9) 0.0669(6) 0.081(3) Uani 1 1 d . B .
N1 N 0.3127(4) 0.8884(8) 0.0730(5) 0.091(3) Uani 1 1 d . . .
C21 C 0.3123(4) 0.8876(7) -0.0097(5) 0.064(3) Uani 1 1 d . A .
F1 F -0.0301(3) 0.9824(9) 0.0393(3) 0.136(3) Uani 1 1 d . . .
F2 F -0.0477(3) 0.8879(8) 0.1059(3) 0.129(3) Uani 1 1 d . . .
F3 F 0.0233(4) 0.8285(8) 0.0920(4) 0.121(3) Uani 1 1 d . . .
F4 F -0.0260(3) 1.0677(8) 0.1852(3) 0.130(3) Uani 1 1 d . . .
F5 F 0.0341(4) 1.2043(7) 0.1899(3) 0.113(2) Uani 1 1 d . . .
F6 F -0.0391(3) 1.1665(8) 0.1041(3) 0.127(3) 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'
F F 0.0171 0.0103 '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
N2 Co1 O2 99.8(3) . 7_575
N2 Co1 O4 100.7(3) . 4
O2 Co1 O4 92.5(3) 7_575 4
N2 Co1 O1 98.0(3) . .
O2 Co1 O1 162.0(2) 7_575 .
O4 Co1 O1 86.4(3) 4 .
N2 Co1 O5 96.9(3) . 6_575
O2 Co1 O5 85.9(3) 7_575 6_575
O4 Co1 O5 162.3(3) 4 6_575
O1 Co1 O5 89.7(3) . 6_575
N2 Co1 Co1 169.8(2) . 7_575
O2 Co1 Co1 85.34(19) 7_575 7_575
O4 Co1 Co1 87.8(2) 4 7_575
O1 Co1 Co1 76.69(17) . 7_575
O5 Co1 Co1 74.52(19) 6_575 7_575
C1 O1 Co1 132.9(6) . .
C7 C2 C3 117.9(9) . .
C7 C2 C1 122.5(8) . .
C3 C2 C1 119.4(9) . .
C12 C11 C16 118.3(8) . .
C12 C11 C8 124.8(8) . .
C16 C11 C8 116.6(8) . .
C4 C5 C6 116.9(8) . .
C4 C5 C8 121.4(8) . .
C6 C5 C8 121.6(8) . .
C5 C8 C9 115.5(9) . .
C5 C8 C10 103.8(8) . .
C9 C8 C10 112.1(10) . .
C5 C8 C11 111.5(7) . .
C9 C8 C11 104.8(7) . .
C10 C8 C11 109.1(9) . .
O1 C1 O2 123.3(10) . .
O1 C1 C2 119.3(8) . .
O2 C1 C2 117.3(9) . .
C4 C3 C2 119.1(9) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C11 C12 C13 120.2(8) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C6 C7 C2 122.0(9) . .
C6 C7 H7A 119.0 . .
C2 C7 H7A 119.0 . .
C15 C16 C11 121.5(9) . .
C15 C16 H16A 119.3 . .
C11 C16 H16A 119.3 . .
C5 C4 C3 124.2(9) . .
C5 C4 H4A 117.9 . .
C3 C4 H4A 117.9 . .
F5 C9 F4 109.3(11) . .
F5 C9 F6 105.3(11) . .
F4 C9 F6 107.9(9) . .
F5 C9 C8 110.9(9) . .
F4 C9 C8 111.8(11) . .
F6 C9 C8 111.3(10) . .
C7 C6 C5 119.9(9) . .
C7 C6 H6A 120.1 . .
C5 C6 H6A 120.1 . .
F3 C10 F2 110.9(14) . .
F3 C10 F1 110.1(12) . .
F2 C10 F1 103.4(10) . .
F3 C10 C8 114.9(11) . .
F2 C10 C8 110.9(11) . .
F1 C10 C8 105.9(12) . .
C1 O2 Co1 121.6(7) . 7_575
C16 C15 C14 120.8(9) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C13 C14 C15 117.4(9) . .
C13 C14 C17 122.6(9) . .
C15 C14 C17 119.9(9) . .
O5 C17 O4 124.5(9) . .
O5 C17 C14 118.2(9) . .
O4 C17 C14 117.3(10) . .
C14 C13 C12 121.7(9) . .
C14 C13 H13A 119.2 . .
C12 C13 H13A 119.2 . .
C17 O5 Co1 135.0(6) . 6_576
C17 O4 Co1 118.1(7) . 4_545
C25 C24 C23 120.2(19) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C24 C23 C22 122.1(18) . .
N3 C22 O3 120(2) . .
N3 C22 C23 122(2) . .
O3 C22 C23 118.3(17) . .
C22 N3 C21 130.5(16) . .
C22 N3 H3B 114.7 . .
C21 N3 H3B 114.8 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C23' C24' C25' 116.5(17) . .
C23' C24' H24B 121.8 . .
C25' C24' H24B 121.8 . .
C24' C23' C22' 119.7(18) . .
N3' C22' O3' 122(2) . .
N3' C22' C23' 121(2) . .
O3' C22' C23' 117.2(18) . .
C22' N3' N1 128.3(19) . .
C22' N3' H3'A 115.9 . .
N1 N3' H3'A 115.8 . .
C20 C18' H18D 109.5 . .
C20 C18' H18E 109.5 . .
H18D C18' H18E 109.5 . .
C20 C18' H18F 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
C21 N2 N1 101.4(8) . .
C21 N2 Co1 130.7(7) . .
N1 N2 Co1 127.3(8) . .
C18' C20 C19 130.3(13) . .
C18' C20 C21 125.1(15) . .
C19 C20 C21 104.4(10) . .
C18 C19 C20 131.4(13) . .
C18 C19 N1 124.6(15) . .
C20 C19 N1 103.9(10) . .
N2 N1 C19 114.9(11) . .
N2 N1 N3' 122.6(9) . .
C19 N1 N3' 122.1(11) . .
N2 C21 C20 115.2(11) . .
N2 C21 N3 122.0(8) . .
C20 C21 N3 122.2(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.002(8) .
Co1 O2 2.028(6) 7_575
Co1 O4 2.033(7) 4
Co1 O1 2.037(6) .
Co1 O5 2.048(6) 6_575
Co1 Co1 2.848(2) 7_575
O1 C1 1.246(11) .
C2 C7 1.388(12) .
C2 C3 1.391(12) .
C2 C1 1.476(13) .
C11 C12 1.366(12) .
C11 C16 1.377(12) .
C11 C8 1.582(12) .
C5 C4 1.354(12) .
C5 C6 1.413(12) .
C5 C8 1.521(12) .
C8 C9 1.552(15) .
C8 C10 1.573(17) .
C1 O2 1.270(10) .
C3 C4 1.365(13) .
C3 H3A 0.9300 .
C12 C13 1.375(12) .
C12 H12A 0.9300 .
C7 C6 1.363(12) .
C7 H7A 0.9300 .
C16 C15 1.346(13) .
C16 H16A 0.9300 .
C4 H4A 0.9300 .
C9 F5 1.313(14) .
C9 F4 1.320(12) .
C9 F6 1.361(11) .
C6 H6A 0.9300 .
C10 F3 1.256(18) .
C10 F2 1.367(13) .
C10 F1 1.416(15) .
O2 Co1 2.028(6) 7_575
C15 C14 1.393(12) .
C15 H15A 0.9300 .
C14 C13 1.363(12) .
C14 C17 1.497(13) .
C17 O5 1.243(11) .
C17 O4 1.270(11) .
C13 H13A 0.9300 .
O5 Co1 2.048(6) 6_576
O4 Co1 2.033(7) 4_545
C25 C24 1.28(3) .
C24 C23 1.35(2) .
C24 H24A 0.9300 .
C23 C22 1.42(3) .
C22 N3 1.24(2) .
C22 O3 1.34(2) .
N3 C21 1.74(3) .
N3 H3B 0.8600 .
C18 C19 1.36(2) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C25' C24' 1.37(3) .
C24' C23' 1.34(2) .
C24' H24B 0.9300 .
C23' C22' 1.51(3) .
C22' N3' 1.21(2) .
C22' O3' 1.34(2) .
N3' N1 1.75(2) .
N3' H3'A 0.8600 .
C18' C20 1.342(19) .
C18' H18D 0.9600 .
C18' H18E 0.9600 .
C18' H18F 0.9600 .
N2 C21 1.313(12) .
N2 N1 1.336(12) .
C20 C19 1.372(16) .
C20 C21 1.386(12) .
C19 N1 1.384(12) .
