#------------------------------------------------------------------------------
#$Date: 2017-06-27 04:40:36 +0300 (Tue, 27 Jun 2017) $
#$Revision: 198150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/85/7228546.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_7228546
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            'C34 H28 Cl0 Co N4 O8'
_chemical_formula_weight         679.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2017-04-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3445(7)
_cell_length_b                   13.5425(8)
_cell_length_c                   22.8387(13)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      1.75
_cell_volume                     3162.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17756
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.9368
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0642P)²+0.8294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                3986
_reflns_number_total             5548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00800g2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/C'
_cod_database_code               7228546
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.36313(4) 0.06981(3) 0.226832(17) 0.03466(14) Uani 1 1 d .
N1 N 0.3803(3) 0.01505(18) 0.31370(11) 0.0398(6) Uani 1 1 d .
C1 C 0.2446(4) -0.0773(2) 0.17864(14) 0.0432(8) Uani 1 1 d .
O1 O 0.3673(2) -0.06745(16) 0.18688(10) 0.0520(6) Uani 1 1 d .
O1W O 0.7213(3) -0.1790(2) 0.16182(11) 0.0816(9) Uani 1 1 d .
H1WA H 0.6982 -0.2198 0.1839 0.098 Uiso 1 1 d R
H1WB H 0.6667 -0.2136 0.1239 0.098 Uiso 1 1 d R
O2 O 0.1739(2) -0.01232(16) 0.19754(10) 0.0515(6) Uani 1 1 d .
N2 N 0.4160(3) -0.2378(2) 0.47671(11) 0.0502(7) Uani 1 1 d .
H2A H 0.3741 -0.2694 0.4471 0.060 Uiso 1 1 calc R
C2 C 0.1852(3) -0.1667(2) 0.14800(13) 0.0406(8) Uani 1 1 d .
O3 O 0.0262(3) -0.43043(15) 0.07828(11) 0.0647(8) Uani 1 1 d .
N3 N 0.5559(2) 0.10689(18) 0.22328(10) 0.0342(6) Uani 1 1 d .
C3 C 0.2659(4) -0.2397(2) 0.13115(14) 0.0472(8) Uani 1 1 d .
H3A H 0.3557 -0.2294 0.1355 0.057 Uiso 1 1 calc R
O4 O 0.2758(2) -0.79481(15) 0.23229(9) 0.0416(5) Uani 1 1 d .
N4 N 0.9831(2) 0.12806(18) 0.14174(10) 0.0367(6) Uani 1 1 d .
H4B H 1.0493 0.0895 0.1505 0.044 Uiso 1 1 calc R
C4 C 0.2138(4) -0.3273(2) 0.10812(14) 0.0504(9) Uani 1 1 d .
H4A H 0.2683 -0.3766 0.0974 0.060 Uiso 1 1 calc R
O5 O 0.3120(2) -0.83896(15) 0.14404(9) 0.0422(5) Uani 1 1 d .
C5 C 0.0806(4) -0.3418(2) 0.10101(14) 0.0485(9) Uani 1 1 d .
O6 O 0.5686(3) -0.24742(19) 0.55746(11) 0.0790(9) Uani 1 1 d .
C6 C -0.0007(4) -0.2700(2) 0.11523(17) 0.0577(10) Uani 1 1 d .
H6A H -0.0908 -0.2794 0.1088 0.069 Uiso 1 1 calc R
O7 O 0.8302(2) 0.19201(18) 0.07241(10) 0.0577(7) Uani 1 1 d .
C7 C 0.0524(4) -0.1818(2) 0.13962(16) 0.0558(10) Uani 1 1 d .
H7A H -0.0026 -0.1328 0.1503 0.067 Uiso 1 1 calc R
C8 C 0.0856(3) -0.5161(2) 0.10343(14) 0.0460(8) Uani 1 1 d .
C9 C 0.1114(4) -0.5266(2) 0.16375(15) 0.0513(9) Uani 1 1 d .
H9A H 0.0906 -0.4762 0.1884 0.062 Uiso 1 1 calc R
C10 C 0.1687(3) -0.6126(2) 0.18773(14) 0.0433(8) Uani 1 1 d .
H10A H 0.1857 -0.6203 0.2286 0.052 Uiso 1 1 calc R
C11 C 0.1133(4) -0.5901(2) 0.06598(14) 0.0488(9) Uani 1 1 d .
H11A H 0.0929 -0.5830 0.0251 0.059 Uiso 1 1 calc R
C12 C 0.1722(3) -0.6754(2) 0.09052(14) 0.0453(8) Uani 1 1 d .
H12A H 0.1929 -0.7256 0.0657 0.054 Uiso 1 1 calc R
C13 C 0.2009(3) -0.6872(2) 0.15117(13) 0.0334(7) Uani 1 1 d .
C14 C 0.2666(3) -0.7784(2) 0.17657(13) 0.0343(7) Uani 1 1 d .
C15 C 0.4792(4) -0.0416(3) 0.33640(16) 0.0658(12) Uani 1 1 d .
H15A H 0.5488 -0.0484 0.3153 0.079 Uiso 1 1 calc R
C16 C 0.4858(4) -0.0911(3) 0.38906(17) 0.0684(12) Uani 1 1 d .
H16A H 0.5570 -0.1317 0.4019 0.082 Uiso 1 1 calc R
C17 C 0.2865(4) 0.0247(3) 0.34637(17) 0.0675(12) Uani 1 1 d .
H17A H 0.2153 0.0645 0.3322 0.081 Uiso 1 1 calc R
C18 C 0.2885(4) -0.0207(3) 0.40004(16) 0.0712(12) Uani 1 1 d .
H18A H 0.2200 -0.0101 0.4214 0.085 Uiso 1 1 calc R
C19 C 0.3889(3) -0.0811(2) 0.42264(13) 0.0406(8) Uani 1 1 d .
C20 C 0.3932(4) -0.1331(3) 0.48108(15) 0.0572(10) Uani 1 1 d .
H20A H 0.4621 -0.1045 0.5095 0.069 Uiso 1 1 calc R
H20B H 0.3109 -0.1227 0.4956 0.069 Uiso 1 1 calc R
C21 C 0.4991(3) -0.2883(3) 0.51635(14) 0.0468(8) Uani 1 1 d .
C22 C 0.5003(3) -0.3975(2) 0.50707(13) 0.0407(8) Uani 1 1 d .
C23 C 0.4941(4) -0.4396(3) 0.45155(14) 0.0511(9) Uani 1 1 d .
H23A H 0.4902 -0.3989 0.4185 0.061 Uiso 1 1 calc R
C24 C 0.4936(4) -0.5402(3) 0.44421(14) 0.0503(9) Uani 1 1 d .
H24A H 0.4892 -0.5669 0.4064 0.060 Uiso 1 1 calc R
C25 C 0.5992(3) 0.2007(2) 0.22849(14) 0.0427(8) Uani 1 1 d .
H25A H 0.5447 0.2488 0.2406 0.051 Uiso 1 1 calc R
C26 C 0.7204(3) 0.2285(2) 0.21676(13) 0.0415(8) Uani 1 1 d .
H26A H 0.7458 0.2943 0.2207 0.050 Uiso 1 1 calc R
C27 C 0.8047(3) 0.1593(2) 0.19924(12) 0.0353(7) Uani 1 1 d .
C28 C 0.7593(3) 0.0628(2) 0.19350(13) 0.0377(7) Uani 1 1 d .
H28A H 0.8119 0.0135 0.1813 0.045 Uiso 1 1 calc R
C29 C 0.6374(3) 0.0401(2) 0.20579(12) 0.0363(7) Uani 1 1 d .
H29A H 0.6097 -0.0252 0.2018 0.044 Uiso 1 1 calc R
C30 C 0.9377(3) 0.1875(2) 0.18702(14) 0.0427(8) Uani 1 1 d .
H30A H 0.9362 0.2562 0.1749 0.051 Uiso 1 1 calc R
H30B H 0.9993 0.1815 0.2234 0.051 Uiso 1 1 calc R
C31 C 0.9209(3) 0.1336(2) 0.08598(14) 0.0393(7) Uani 1 1 d .
C32 C 0.9648(3) 0.0650(2) 0.04178(13) 0.0373(7) Uani 1 1 d .
C33 C 0.8707(3) 0.0266(3) -0.00217(13) 0.0453(8) Uani 1 1 d .
H33A H 0.7835 0.0444 -0.0035 0.054 Uiso 1 1 calc R
C34 C 0.9057(3) -0.0372(3) -0.04350(14) 0.0450(8) Uani 1 1 d .
H34A H 0.8422 -0.0621 -0.0730 0.054 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
O4 Co1 N3 102.75(9) 1_565 .
O4 Co1 O1 149.84(9) 1_565 .
N3 Co1 O1 96.64(10) . .
O4 Co1 N1 103.46(9) 1_565 .
N3 Co1 N1 100.28(10) . .
O1 Co1 N1 95.44(10) . .
O4 Co1 O5 60.82(8) 1_565 1_565
N3 Co1 O5 86.52(9) . 1_565
O1 Co1 O5 98.05(8) . 1_565
N1 Co1 O5 164.09(9) . 1_565
O4 Co1 O2 95.06(8) 1_565 .
N3 Co1 O2 154.56(9) . .
O1 Co1 O2 60.27(9) . .
N1 Co1 O2 92.95(9) . .
O5 Co1 O2 86.48(8) 1_565 .
O4 Co1 C14 30.91(9) 1_565 1_565
N3 Co1 C14 95.92(9) . 1_565
O1 Co1 C14 124.83(10) . 1_565
N1 Co1 C14 134.27(10) . 1_565
O5 Co1 C14 29.93(8) 1_565 1_565
O2 Co1 C14 90.06(9) . 1_565
O4 Co1 C1 123.07(10) 1_565 .
N3 Co1 C1 125.87(11) . .
O1 Co1 C1 30.16(10) . .
N1 Co1 C1 95.74(10) . .
O5 Co1 C1 91.73(9) 1_565 .
O2 Co1 C1 30.14(9) . .
C14 Co1 C1 108.59(10) 1_565 .
C17 N1 C15 115.4(3) . .
C17 N1 Co1 122.4(2) . .
C15 N1 Co1 121.7(2) . .
O2 C1 O1 119.9(3) . .
O2 C1 C2 120.7(3) . .
O1 C1 C2 119.4(3) . .
O2 C1 Co1 64.24(17) . .
O1 C1 Co1 55.69(16) . .
C2 C1 Co1 174.9(3) . .
C1 O1 Co1 94.1(2) . .
C1 O2 Co1 85.6(2) . .
C21 N2 C20 123.4(3) . .
C7 C2 C3 119.2(3) . .
C7 C2 C1 121.4(3) . .
C3 C2 C1 119.3(3) . .
C5 O3 C8 115.8(2) . .
C29 N3 C25 116.6(3) . .
C29 N3 Co1 120.1(2) . .
C25 N3 Co1 122.3(2) . .
C4 C3 C2 120.3(3) . .
C14 O4 Co1 93.57(18) . 1_545
C31 N4 C30 119.2(3) . .
C3 C4 C5 119.7(3) . .
C14 O5 Co1 85.56(17) . 1_545
C6 C5 C4 121.0(3) . .
C6 C5 O3 118.5(3) . .
C4 C5 O3 120.6(3) . .
C5 C6 C7 119.2(3) . .
C2 C7 C6 120.6(3) . .
C9 C8 C11 121.5(3) . .
C9 C8 O3 120.4(3) . .
C11 C8 O3 118.0(3) . .
C8 C9 C10 119.5(3) . .
C9 C10 C13 120.3(3) . .
C8 C11 C12 118.4(3) . .
C13 C12 C11 121.2(3) . .
C12 C13 C10 119.0(3) . .
C12 C13 C14 120.3(3) . .
C10 C13 C14 120.6(3) . .
O5 C14 O4 120.0(3) . .
O5 C14 C13 120.4(3) . .
O4 C14 C13 119.6(3) . .
O5 C14 Co1 64.52(16) . 1_545
O4 C14 Co1 55.52(14) . 1_545
C13 C14 Co1 174.4(2) . 1_545
N1 C15 C16 124.2(3) . .
C19 C16 C15 120.3(3) . .
N1 C17 C18 123.4(3) . .
C19 C18 C17 121.1(3) . .
C16 C19 C18 115.6(3) . .
C16 C19 C20 122.0(3) . .
C18 C19 C20 122.4(3) . .
N2 C20 C19 112.4(3) . .
O6 C21 N2 122.1(3) . .
O6 C21 C22 122.6(3) . .
N2 C21 C22 115.3(3) . .
C23 C22 C24 118.3(3) . 3_646
C23 C22 C21 122.5(3) . .
C24 C22 C21 119.2(3) 3_646 .
C24 C23 C22 121.3(3) . .
C23 C24 C22 120.4(3) . 3_646
N3 C25 C26 122.8(3) . .
C25 C26 C27 120.4(3) . .
C26 C27 C28 116.5(3) . .
C26 C27 C30 121.4(3) . .
C28 C27 C30 122.1(3) . .
C29 C28 C27 120.1(3) . .
N3 C29 C28 123.5(3) . .
N4 C30 C27 113.6(2) . .
O7 C31 N4 120.9(3) . .
O7 C31 C32 121.9(3) . .
N4 C31 C32 117.2(3) . .
C34 C32 C33 119.2(3) 3_755 .
C34 C32 C31 122.8(3) 3_755 .
C33 C32 C31 118.0(3) . .
C34 C33 C32 120.3(3) . .
C33 C34 C32 120.5(3) . 3_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.056(2) 1_565
Co1 N3 2.070(2) .
Co1 O1 2.074(2) .
Co1 N1 2.100(2) .
Co1 O5 2.254(2) 1_565
Co1 O2 2.262(2) .
Co1 C14 2.489(3) 1_565
Co1 C1 2.504(3) .
N1 C17 1.317(4) .
N1 C15 1.320(4) .
C1 O2 1.261(4) .
C1 O1 1.262(4) .
C1 C2 1.485(4) .
N2 C21 1.337(4) .
N2 C20 1.444(4) .
C2 C7 1.373(5) .
C2 C3 1.385(4) .
O3 C5 1.392(4) .
O3 C8 1.396(4) .
N3 C29 1.338(4) .
N3 C25 1.346(4) .
C3 C4 1.374(5) .
O4 C14 1.281(3) .
O4 Co1 2.056(2) 1_545
N4 C31 1.339(4) .
N4 C30 1.444(4) .
C4 C5 1.376(5) .
O5 C14 1.246(3) .
O5 Co1 2.254(2) 1_545
C5 C6 1.358(5) .
O6 C21 1.225(4) .
C6 C7 1.394(5) .
O7 C31 1.230(4) .
C8 C9 1.370(4) .
C8 C11 1.375(5) .
C9 C10 1.382(4) .
C10 C13 1.384(4) .
C11 C12 1.384(4) .
C12 C13 1.381(4) .
C13 C14 1.484(4) .
C14 Co1 2.489(3) 1_545
C15 C16 1.369(5) .
C16 C19 1.358(5) .
C17 C18 1.369(5) .
C18 C19 1.361(5) .
C19 C20 1.504(4) .
C21 C22 1.495(5) .
C22 C23 1.383(4) .
C22 C24 1.390(4) 3_646
C23 C24 1.373(5) .
C24 C22 1.390(4) 3_646
C25 C26 1.374(4) .
C26 C27 1.380(4) .
C27 C28 1.389(4) .
C27 C30 1.494(4) .
C28 C29 1.367(4) .
C31 C32 1.493(4) .
C32 C34 1.386(4) 3_755
C32 C33 1.389(4) .
C33 C34 1.369(4) .
C34 C32 1.386(4) 3_755
