#------------------------------------------------------------------------------
#$Date: 2017-06-27 04:40:36 +0300 (Tue, 27 Jun 2017) $
#$Revision: 198150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/85/7228550.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_7228550
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            'C18 H14 Cl0 Co N3 O6'
_chemical_formula_weight         427.25
_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                74.2640(10)
_cell_angle_beta                 73.2350(10)
_cell_angle_gamma                79.9900(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7520(6)
_cell_length_b                   10.1217(7)
_cell_length_c                   10.4337(8)
_cell_measurement_reflns_used    2458
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.10
_cell_volume                     847.22(11)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0160
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6334
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.8925
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0403
_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)+(0.0596P)²+0.7407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                3545
_reflns_number_total             4185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00800g2.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P  -1'
_cod_database_code               7228550
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 0.65981(4) 0.31430(3) 0.94829(3) 0.02056(11) Uani 1 1 d .
C1 C 0.7869(3) 0.0821(2) 0.9080(3) 0.0203(4) Uani 1 1 d .
O1 O 0.8609(2) 0.18577(17) 0.84221(19) 0.0281(4) Uani 1 1 d .
N1 N 0.5343(3) 0.3434(2) 0.7903(2) 0.0273(4) Uani 1 1 d .
O1W O 0.4533(4) -0.0744(4) 0.6792(5) 0.1088(14) Uani 1 1 d .
H1WA H 0.4410 -0.0916 0.7645 0.131 Uiso 1 1 d R
H1WB H 0.5329 -0.1283 0.6461 0.131 Uiso 1 1 d R
O2 O 0.6539(2) 0.09434(17) 0.99442(19) 0.0266(4) Uani 1 1 d .
N2 N 0.0791(3) 0.3057(3) 0.5885(3) 0.0374(6) Uani 1 1 d .
H2A H -0.0102 0.2825 0.6455 0.045 Uiso 1 1 calc R
C2 C 0.8552(3) -0.0600(2) 0.8890(2) 0.0195(4) Uani 1 1 d .
O3 O 0.7652(2) -0.50814(16) 0.8791(2) 0.0276(4) Uani 1 1 d .
N3 N 1.2444(2) -0.2786(2) 0.8659(2) 0.0244(4) Uani 1 1 d .
C3 C 1.0183(3) -0.0987(2) 0.8705(2) 0.0207(4) Uani 1 1 d .
H3A H 1.0874 -0.0338 0.8589 0.025 Uiso 1 1 calc R
O4 O 0.55407(19) -0.35329(17) 0.9175(2) 0.0266(4) Uani 1 1 d .
C4 C 1.0786(3) -0.2359(2) 0.8695(2) 0.0191(4) Uani 1 1 d .
O5 O 0.2847(3) 0.2582(3) 0.4138(2) 0.0564(7) Uani 1 1 d .
C5 C 0.9759(3) -0.3294(2) 0.8767(2) 0.0204(4) Uani 1 1 d .
H5A H 1.0161 -0.4202 0.8739 0.024 Uiso 1 1 calc R
C6 C 0.8131(3) -0.2886(2) 0.8881(2) 0.0191(4) Uani 1 1 d .
C7 C 0.7014(3) -0.3897(2) 0.8959(2) 0.0191(4) Uani 1 1 d .
C8 C 0.7517(3) -0.1539(2) 0.8976(3) 0.0215(5) Uani 1 1 d .
H8A H 0.6423 -0.1270 0.9096 0.026 Uiso 1 1 calc R
C9 C 0.4936(3) 0.4701(3) 0.7190(3) 0.0276(5) Uani 1 1 d .
H9A H 0.5497 0.5420 0.7142 0.033 Uiso 1 1 calc R
C10 C 0.3719(3) 0.4986(3) 0.6521(3) 0.0295(5) Uani 1 1 d .
H10A H 0.3481 0.5880 0.6035 0.035 Uiso 1 1 calc R
C11 C 0.4551(4) 0.2410(3) 0.7897(3) 0.0367(6) Uani 1 1 d .
H11A H 0.4844 0.1516 0.8349 0.044 Uiso 1 1 calc R
C12 C 0.3328(4) 0.2621(3) 0.7254(3) 0.0390(7) Uani 1 1 d .
H12A H 0.2821 0.1878 0.7275 0.047 Uiso 1 1 calc R
C13 C 0.2854(3) 0.3934(3) 0.6578(3) 0.0282(5) Uani 1 1 d .
C14 C 0.1451(4) 0.4257(3) 0.5930(3) 0.0398(7) Uani 1 1 d .
H14A H 0.0607 0.4817 0.6440 0.048 Uiso 1 1 calc R
H14B H 0.1795 0.4804 0.4997 0.048 Uiso 1 1 calc R
C15 C 0.1558(4) 0.2303(3) 0.4965(3) 0.0385(7) Uani 1 1 d .
C16 C 0.0733(4) 0.1109(3) 0.5000(3) 0.0389(7) Uani 1 1 d .
C17 C -0.0917(4) 0.1193(4) 0.5289(4) 0.0484(8) Uani 1 1 d .
H17A H -0.1539 0.1994 0.5481 0.058 Uiso 1 1 calc R
C18 C -0.1646(4) 0.0081(4) 0.5291(4) 0.0496(8) Uani 1 1 d .
H18A H -0.2759 0.0137 0.5490 0.060 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
O3 Co1 O4 106.67(7) 1_565 2_657
O3 Co1 O2 155.43(7) 1_565 .
O4 Co1 O2 96.05(7) 2_657 .
O3 Co1 N1 98.67(8) 1_565 .
O4 Co1 N1 89.04(8) 2_657 .
O2 Co1 N1 90.80(7) . .
O3 Co1 O1 96.68(7) 1_565 .
O4 Co1 O1 156.24(7) 2_657 .
O2 Co1 O1 60.20(6) . .
N1 Co1 O1 91.76(7) . .
O3 Co1 N3 86.41(8) 1_565 2_757
O4 Co1 N3 83.23(7) 2_657 2_757
O2 Co1 N3 87.11(7) . 2_757
N1 Co1 N3 171.73(8) . 2_757
O1 Co1 N3 94.15(7) . 2_757
O3 Co1 C1 126.41(7) 1_565 .
O4 Co1 C1 126.20(7) 2_657 .
O2 Co1 C1 30.15(7) . .
N1 Co1 C1 91.00(7) . .
O1 Co1 C1 30.06(7) . .
N3 Co1 C1 91.21(7) 2_757 .
O1 C1 O2 120.7(2) . .
O1 C1 C2 121.4(2) . .
O2 C1 C2 117.9(2) . .
O1 C1 Co1 61.63(12) . .
O2 C1 Co1 59.11(11) . .
C2 C1 Co1 176.99(18) . .
C1 O1 Co1 88.31(14) . .
C9 N1 C11 116.7(2) . .
C9 N1 Co1 121.27(16) . .
C11 N1 Co1 119.26(18) . .
C1 O2 Co1 90.74(13) . .
C15 N2 C14 120.8(3) . .
C3 C2 C8 120.7(2) . .
C3 C2 C1 120.0(2) . .
C8 C2 C1 119.2(2) . .
C7 O3 Co1 127.09(16) . 1_545
C4 N3 Co1 122.45(15) . 2_757
C2 C3 C4 119.7(2) . .
C7 O4 Co1 149.22(17) . 2_657
C5 C4 C3 119.57(19) . .
C5 C4 N3 121.13(19) . .
C3 C4 N3 119.3(2) . .
C4 C5 C6 120.60(19) . .
C5 C6 C8 119.7(2) . .
C5 C6 C7 120.72(19) . .
C8 C6 C7 119.56(19) . .
O4 C7 O3 124.0(2) . .
O4 C7 C6 119.30(19) . .
O3 C7 C6 116.71(19) . .
C2 C8 C6 119.6(2) . .
N1 C9 C10 123.1(2) . .
C9 C10 C13 119.8(2) . .
N1 C11 C12 123.2(3) . .
C11 C12 C13 120.1(2) . .
C12 C13 C10 117.0(2) . .
C12 C13 C14 123.0(2) . .
C10 C13 C14 120.0(2) . .
N2 C14 C13 114.7(2) . .
O5 C15 N2 122.1(3) . .
O5 C15 C16 122.2(3) . .
N2 C15 C16 115.7(3) . .
C18 C16 C17 119.7(3) 2_556 .
C18 C16 C15 119.2(3) 2_556 .
C17 C16 C15 121.1(3) . .
C16 C17 C18 119.8(3) . .
C16 C18 C17 120.5(3) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.0223(17) 1_565
Co1 O4 2.0374(17) 2_657
Co1 O2 2.1530(17) .
Co1 N1 2.163(2) .
Co1 O1 2.2084(17) .
Co1 N3 2.246(2) 2_757
Co1 C1 2.509(2) .
C1 O1 1.257(3) .
C1 O2 1.260(3) .
C1 C2 1.501(3) .
N1 C9 1.342(3) .
N1 C11 1.346(3) .
N2 C15 1.342(4) .
N2 C14 1.450(3) .
C2 C3 1.384(3) .
C2 C8 1.392(3) .
O3 C7 1.267(3) .
O3 Co1 2.0223(17) 1_545
N3 C4 1.433(3) .
N3 Co1 2.246(2) 2_757
C3 C4 1.400(3) .
O4 C7 1.250(3) .
O4 Co1 2.0374(17) 2_657
C4 C5 1.388(3) .
O5 C15 1.231(4) .
C5 C6 1.392(3) .
C6 C8 1.394(3) .
C6 C7 1.505(3) .
C9 C10 1.384(4) .
C10 C13 1.390(3) .
C11 C12 1.379(4) .
C12 C13 1.379(4) .
C13 C14 1.513(4) .
C15 C16 1.499(4) .
C16 C18 1.380(5) 2_556
C16 C17 1.380(5) .
C17 C18 1.386(4) .
C18 C16 1.380(5) 2_556
