#------------------------------------------------------------------------------
#$Date: 2017-06-27 04:40:36 +0300 (Tue, 27 Jun 2017) $
#$Revision: 198150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/85/7228549.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_7228549
loop_
_publ_author_name
'Xiong, Ying'
'Liu, Guo Cheng'
'Wang, Xiuli'
'Zhang, Juwen'
'Lin, Hongyan'
'Sha, Xiao Ting'
_publ_section_title
;
 Polycarboxylates-directed pyridyl-amide-based CoII complexes: fluorescent
 recognition of Fe3+ and Fe3+-functionalized composite materials for
 enhancing photocatalytic activities
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00800G
_journal_year                    2017
_chemical_formula_sum            'C28 H25 Cl0 Co N5 O10'
_chemical_formula_weight         650.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                103.027(2)
_cell_angle_beta                 92.410(2)
_cell_angle_gamma                110.531(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1194(9)
_cell_length_b                   10.7614(9)
_cell_length_c                   14.2972(12)
_cell_measurement_reflns_used    1640
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.17
_cell_volume                     1408.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10487
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_correction_T_min  0.9052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0529
_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)+(0.0516P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                4498
_reflns_number_total             6925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00800g2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               7228549
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.10271(4) 0.35320(4) 0.13524(3) 0.02851(12) Uani 1 1 d .
O1 O -0.1955(2) 0.4865(2) 0.13605(15) 0.0389(5) Uani 1 1 d .
N1 N -0.1398(3) 0.2615(2) 0.24758(17) 0.0315(5) Uani 1 1 d .
C1 C -0.3288(3) 0.4123(3) 0.1247(2) 0.0305(6) Uani 1 1 d .
O1W O -0.8961(3) -0.3138(3) 0.3309(2) 0.0895(10) Uani 1 1 d .
H1WA H -0.9731 -0.2992 0.3261 0.107 Uiso 1 1 d R
H1WB H -0.9065 -0.3870 0.2883 0.107 Uiso 1 1 d R
O2 O -0.3737(2) 0.2868(2) 0.11385(15) 0.0406(5) Uani 1 1 d .
C2 C -0.4301(3) 0.4858(3) 0.12521(18) 0.0256(6) Uani 1 1 d .
N2 N -0.2857(3) -0.1128(2) 0.43090(19) 0.0465(7) Uani 1 1 d .
H2A H -0.3756 -0.1330 0.4318 0.056 Uiso 1 1 calc R
O2W O -0.5944(4) -0.1311(3) 0.3643(3) 0.1057(12) Uani 1 1 d .
H2WA H -0.6815 -0.1837 0.3504 0.127 Uiso 1 1 d R
H2WB H -0.5910 -0.0495 0.3858 0.127 Uiso 1 1 d R
C3 C -0.5719(3) 0.4232(3) 0.13556(18) 0.0258(6) Uani 1 1 d .
H3A H -0.6050 0.3331 0.1406 0.031 Uiso 1 1 calc R
N3 N -0.7482(3) -0.8187(2) 0.29738(18) 0.0382(6) Uani 1 1 d .
H3B H -0.7704 -0.7593 0.2757 0.046 Uiso 1 1 calc R
O3 O -0.1138(3) -0.1916(2) 0.3872(2) 0.0707(8) Uani 1 1 d .
N4 N -0.8752(2) -1.2251(2) -0.00141(16) 0.0305(5) Uani 1 1 d .
O4 O -0.5775(3) -0.8571(2) 0.37978(17) 0.0515(6) Uani 1 1 d .
C4 C -0.6658(3) 0.4913(3) 0.13852(19) 0.0265(6) Uani 1 1 d .
O5 O -0.8543(2) 0.3049(2) 0.16788(16) 0.0431(5) Uani 1 1 d .
N5 N -0.4262(3) 0.8205(2) 0.09582(19) 0.0414(6) Uani 1 1 d .
C5 C -0.8171(3) 0.4207(3) 0.15336(19) 0.0298(6) Uani 1 1 d .
O6 O -0.9017(2) 0.48406(19) 0.14968(14) 0.0357(5) Uani 1 1 d .
C6 C -0.6180(3) 0.6239(3) 0.12665(19) 0.0287(6) Uani 1 1 d .
H6A H -0.6793 0.6713 0.1272 0.034 Uiso 1 1 calc R
O7 O -0.5026(3) 0.8874(2) 0.10839(19) 0.0562(7) Uani 1 1 d .
C7 C -0.4774(3) 0.6835(3) 0.1140(2) 0.0295(6) Uani 1 1 d .
C8 C -0.3827(3) 0.6179(3) 0.11402(19) 0.0293(6) Uani 1 1 d .
H8A H -0.2881 0.6619 0.1066 0.035 Uiso 1 1 calc R
O8 O -0.3089(3) 0.8614(2) 0.0700(2) 0.0754(9) Uani 1 1 d .
C9 C -0.0498(3) 0.3068(3) 0.3296(2) 0.0364(7) Uani 1 1 d .
H9A H 0.0261 0.3903 0.3399 0.044 Uiso 1 1 calc R
C10 C -0.0648(3) 0.2351(3) 0.3996(2) 0.0414(8) Uani 1 1 d .
H10A H 0.0000 0.2705 0.4559 0.050 Uiso 1 1 calc R
C11 C -0.2504(3) 0.1444(3) 0.2369(2) 0.0398(7) Uani 1 1 d .
H11A H -0.3170 0.1139 0.1819 0.048 Uiso 1 1 calc R
C12 C -0.2713(3) 0.0661(3) 0.3028(2) 0.0425(8) Uani 1 1 d .
H12A H -0.3492 -0.0161 0.2913 0.051 Uiso 1 1 calc R
C13 C -0.1764(3) 0.1102(3) 0.3859(2) 0.0342(7) Uani 1 1 d .
C14 C -0.1912(4) 0.0313(3) 0.4619(2) 0.0510(9) Uani 1 1 d .
H14A H -0.0974 0.0359 0.4845 0.061 Uiso 1 1 calc R
H14B H -0.2258 0.0765 0.5165 0.061 Uiso 1 1 calc R
C15 C -0.2384(4) -0.2145(3) 0.4012(2) 0.0411(8) Uani 1 1 d .
C16 C -0.3436(3) -0.3589(3) 0.3877(2) 0.0352(7) Uani 1 1 d .
C17 C -0.4885(3) -0.3919(3) 0.3855(2) 0.0389(7) Uani 1 1 d .
H17A H -0.5255 -0.3230 0.3926 0.047 Uiso 1 1 calc R
C18 C -0.5793(3) -0.5270(3) 0.3728(2) 0.0367(7) Uani 1 1 d .
H18A H -0.6769 -0.5481 0.3708 0.044 Uiso 1 1 calc R
C19 C -0.2907(4) -0.4632(3) 0.3785(2) 0.0430(8) Uani 1 1 d .
H19A H -0.1933 -0.4427 0.3795 0.052 Uiso 1 1 calc R
C20 C -0.3811(3) -0.5969(3) 0.3678(2) 0.0401(7) Uani 1 1 d .
H20A H -0.3439 -0.6653 0.3638 0.048 Uiso 1 1 calc R
C21 C -0.5261(3) -0.6304(3) 0.36290(19) 0.0308(6) Uani 1 1 d .
C22 C -0.6197(3) -0.7787(3) 0.3477(2) 0.0353(7) Uani 1 1 d .
C23 C -0.8520(4) -0.9576(3) 0.2776(2) 0.0424(8) Uani 1 1 d .
H23A H -0.9456 -0.9533 0.2834 0.051 Uiso 1 1 calc R
H23B H -0.8317 -0.9998 0.3268 0.051 Uiso 1 1 calc R
C24 C -0.8568(3) -1.0486(3) 0.1796(2) 0.0309(6) Uani 1 1 d .
C25 C -0.9652(3) -1.1765(3) 0.1486(2) 0.0449(8) Uani 1 1 d .
H25A H -1.0340 -1.2055 0.1883 0.054 Uiso 1 1 calc R
C26 C -0.9710(3) -1.2601(3) 0.0596(2) 0.0418(8) Uani 1 1 d .
H26A H -1.0450 -1.3454 0.0404 0.050 Uiso 1 1 calc R
C27 C -0.7691(3) -1.1034(3) 0.0299(2) 0.0358(7) Uani 1 1 d .
H27A H -0.6996 -1.0778 -0.0100 0.043 Uiso 1 1 calc R
C28 C -0.7569(3) -1.0138(3) 0.1180(2) 0.0404(8) Uani 1 1 d .
H28A H -0.6812 -0.9296 0.1360 0.048 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'
Cl Cl 0.1484 0.1585 '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 O6 97.46(8) . 1_655
O1 Co1 N4 113.20(9) . 2_445
O6 Co1 N4 102.18(9) 1_655 2_445
O1 Co1 N1 113.89(9) . .
O6 Co1 N1 111.96(9) 1_655 .
N4 Co1 N1 115.92(9) 2_445 .
C1 O1 Co1 103.31(18) . .
C11 N1 C9 117.0(2) . .
C11 N1 Co1 119.9(2) . .
C9 N1 Co1 122.74(19) . .
O2 C1 O1 122.9(3) . .
O2 C1 C2 120.6(3) . .
O1 C1 C2 116.5(2) . .
C8 C2 C3 118.9(2) . .
C8 C2 C1 119.9(2) . .
C3 C2 C1 121.2(2) . .
C15 N2 C14 122.8(3) . .
C4 C3 C2 121.8(2) . .
C22 N3 C23 123.1(3) . .
C27 N4 C26 116.4(2) . .
C27 N4 Co1 123.06(19) . 2_445
C26 N4 Co1 120.50(19) . 2_445
C3 C4 C6 119.1(2) . .
C3 C4 C5 119.7(2) . .
C6 C4 C5 121.1(2) . .
O8 N5 O7 123.8(3) . .
O8 N5 C7 117.9(3) . .
O7 N5 C7 118.4(3) . .
O5 C5 O6 123.1(3) . .
O5 C5 C4 119.3(3) . .
O6 C5 C4 117.5(2) . .
C5 O6 Co1 109.74(17) . 1_455
C7 C6 C4 118.4(3) . .
C8 C7 C6 122.7(2) . .
C8 C7 N5 117.8(3) . .
C6 C7 N5 119.4(3) . .
C7 C8 C2 119.0(3) . .
N1 C9 C10 122.7(3) . .
C9 C10 C13 119.9(3) . .
N1 C11 C12 123.6(3) . .
C13 C12 C11 119.5(3) . .
C12 C13 C10 117.1(3) . .
C12 C13 C14 123.1(3) . .
C10 C13 C14 119.7(3) . .
N2 C14 C13 115.6(3) . .
O3 C15 N2 121.6(3) . .
O3 C15 C16 121.3(3) . .
N2 C15 C16 117.0(3) . .
C17 C16 C19 118.7(3) . .
C17 C16 C15 123.5(3) . .
C19 C16 C15 117.8(3) . .
C16 C17 C18 120.5(3) . .
C21 C18 C17 120.5(3) . .
C20 C19 C16 120.6(3) . .
C19 C20 C21 120.8(3) . .
C20 C21 C18 118.9(3) . .
C20 C21 C22 118.3(3) . .
C18 C21 C22 122.8(3) . .
O4 C22 N3 123.1(3) . .
O4 C22 C21 120.7(3) . .
N3 C22 C21 116.2(3) . .
N3 C23 C24 115.1(2) . .
C28 C24 C25 116.8(3) . .
C28 C24 C23 123.8(3) . .
C25 C24 C23 119.4(3) . .
C26 C25 C24 120.0(3) . .
N4 C26 C25 123.3(3) . .
N4 C27 C28 123.5(3) . .
C27 C28 C24 120.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.969(2) .
Co1 O6 1.9968(19) 1_655
Co1 N4 2.042(2) 2_445
Co1 N1 2.050(2) .
O1 C1 1.285(3) .
N1 C11 1.331(3) .
N1 C9 1.335(4) .
C1 O2 1.234(3) .
C1 C2 1.498(4) .
C2 C8 1.381(4) .
C2 C3 1.386(4) .
N2 C15 1.335(4) .
N2 C14 1.459(4) .
C3 C4 1.385(4) .
N3 C22 1.335(4) .
N3 C23 1.450(3) .
O3 C15 1.231(4) .
N4 C27 1.333(3) .
N4 C26 1.344(4) .
N4 Co1 2.042(2) 2_445
O4 C22 1.231(3) .
C4 C6 1.389(4) .
C4 C5 1.500(4) .
O5 C5 1.238(3) .
N5 O8 1.217(3) .
N5 O7 1.221(3) .
N5 C7 1.469(3) .
C5 O6 1.274(3) .
O6 Co1 1.9968(19) 1_455
C6 C7 1.379(4) .
C7 C8 1.376(4) .
C9 C10 1.379(4) .
C10 C13 1.385(4) .
C11 C12 1.376(4) .
C12 C13 1.375(4) .
C13 C14 1.504(4) .
C15 C16 1.507(4) .
C16 C17 1.379(4) .
C16 C19 1.388(4) .
C17 C18 1.386(4) .
C18 C21 1.380(4) .
C19 C20 1.377(4) .
C20 C21 1.377(4) .
C21 C22 1.502(4) .
C23 C24 1.505(4) .
C24 C28 1.377(4) .
C24 C25 1.386(4) .
C25 C26 1.368(4) .
C27 C28 1.374(4) .
