#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/17/7221793.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_7221793
loop_
_publ_author_name
'Wang, Xiu-Li'
'Sha, Xiao-Ting'
'Liu, Guo-Cheng'
'Chen, Nai-Li'
'Tian, Yuan'
_publ_section_title
;
 Polycarboxylate-directed various Co(ii) complexes based on a
 “V”-like bis-pyridyl-bis-amide derivative: construction,
 electrochemical and photocatalytic properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7290
_journal_paper_doi               10.1039/C5CE01239B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C26 H26 Cl0 Co N4 O11'
_chemical_formula_weight         629.44
_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
;
2015-06-04 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                66.8310(10)
_cell_angle_beta                 83.4210(10)
_cell_angle_gamma                71.2790(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0924(6)
_cell_length_b                   11.0595(7)
_cell_length_c                   13.9619(8)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.59
_cell_volume                     1356.77(14)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0205
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10098
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.7430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0412
_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)+(0.0575P)²+0.2019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                5168
_reflns_number_total             6710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01239b2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221791--7221796.cif.
;
_cod_original_cell_volume        1356.78(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7221793
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 0.17648(3) 0.48219(3) 0.90908(2) 0.02023(9) Uani 1 1 d .
O2 O -0.02412(15) 0.54816(17) 1.15071(13) 0.0296(4) Uani 1 1 d .
O3 O 0.61820(15) 0.50371(17) 1.09685(12) 0.0277(3) Uani 1 1 d .
O4 O 0.67152(16) 0.51945(18) 1.23785(13) 0.0325(4) Uani 1 1 d .
O6 O -0.67227(17) 1.26323(17) 0.36163(13) 0.0346(4) Uani 1 1 d .
H6A H -0.6945 1.2927 0.4085 0.052 Uiso 1 1 calc R
C23 C 0.5819(2) 0.5223(2) 1.18209(17) 0.0230(4) Uani 1 1 d .
O1 O 0.15144(16) 0.47847(18) 1.05463(12) 0.0304(4) Uani 1 1 d .
N4 N -0.25886(19) 0.74259(19) 0.03395(14) 0.0253(4) Uani 1 1 d .
C22 C 0.4302(2) 0.5531(2) 1.20876(16) 0.0218(4) Uani 1 1 d .
O7 O -0.2195(2) 0.81613(18) 0.29399(13) 0.0427(5) Uani 1 1 d .
N3 N -0.3421(2) 0.99839(19) 0.15777(14) 0.0275(4) Uani 1 1 d .
H3B H -0.3908 1.0839 0.1381 0.033 Uiso 1 1 calc R
C21 C 0.3383(2) 0.5287(2) 1.15644(16) 0.0204(4) Uani 1 1 d .
H21A H 0.3727 0.4901 1.1068 0.024 Uiso 1 1 calc R
N2 N -0.1305(2) 0.9340(2) 0.60184(15) 0.0316(5) Uani 1 1 d .
H2B H -0.1074 0.8793 0.5687 0.038 Uiso 1 1 calc R
C19 C 0.1011(2) 0.5278(2) 1.12255(16) 0.0199(4) Uani 1 1 d .
O5 O -0.2715(2) 1.1412(2) 0.59813(16) 0.0506(5) Uani 1 1 d .
C20 C 0.1962(2) 0.5609(2) 1.17703(15) 0.0196(4) Uani 1 1 d .
N1 N 0.08534(19) 0.7019(2) 0.83420(15) 0.0274(4) Uani 1 1 d .
C13 C -0.2992(2) 0.9341(2) 0.25851(17) 0.0287(5) Uani 1 1 d .
C5 C 0.0112(2) 0.7538(2) 0.74573(18) 0.0285(5) Uani 1 1 d .
H5A H 0.0023 0.6929 0.7180 0.034 Uiso 1 1 calc R
C14 C -0.3151(2) 0.9396(2) 0.08135(17) 0.0251(4) Uani 1 1 d .
C26 C 0.1441(2) 0.6213(2) 1.24953(17) 0.0268(5) Uani 1 1 d .
H26A H 0.0489 0.6443 1.2633 0.032 Uiso 1 1 calc R
C8 C -0.4528(2) 1.1609(2) 0.45535(17) 0.0270(5) Uani 1 1 d .
H8A H -0.4849 1.2113 0.4977 0.032 Uiso 1 1 calc R
C25 C 0.2350(2) 0.6472(2) 1.30144(18) 0.0301(5) Uani 1 1 d .
H25A H 0.2002 0.6879 1.3498 0.036 Uiso 1 1 calc R
C6 C -0.2378(2) 1.0509(2) 0.56181(18) 0.0291(5) Uani 1 1 d .
C4 C -0.0530(2) 0.8937(2) 0.69334(17) 0.0259(5) Uani 1 1 d .
C15 C -0.3330(3) 1.0261(2) -0.02289(18) 0.0320(5) Uani 1 1 d .
H15A H -0.3574 1.1212 -0.0425 0.038 Uiso 1 1 calc R
C2 C 0.0379(3) 0.9308(3) 0.8257(2) 0.0352(6) Uani 1 1 d .
H2A H 0.0481 0.9894 0.8553 0.042 Uiso 1 1 calc R
C10 C -0.4875(2) 1.1094(2) 0.31045(17) 0.0274(5) Uani 1 1 d .
H10A H -0.5430 1.1245 0.2557 0.033 Uiso 1 1 calc R
C1 C 0.0972(2) 0.7903(2) 0.87366(19) 0.0310(5) Uani 1 1 d .
H1A H 0.1472 0.7557 0.9356 0.037 Uiso 1 1 calc R
C24 C 0.3772(2) 0.6130(2) 1.28167(18) 0.0278(5) Uani 1 1 d .
H24A H 0.4374 0.6300 1.3172 0.033 Uiso 1 1 calc R
C12 C -0.2695(2) 0.9930(2) 0.40756(17) 0.0271(5) Uani 1 1 d .
H12A H -0.1811 0.9285 0.4189 0.032 Uiso 1 1 calc R
C7 C -0.3186(2) 1.0666(2) 0.47186(16) 0.0247(4) Uani 1 1 d .
C9 C -0.5385(2) 1.1802(2) 0.37680(17) 0.0253(5) Uani 1 1 d .
C11 C -0.3539(2) 1.0166(2) 0.32597(16) 0.0258(5) Uani 1 1 d .
C3 C -0.0367(3) 0.9847(2) 0.7335(2) 0.0341(5) Uani 1 1 d .
H3A H -0.0749 1.0795 0.6993 0.041 Uiso 1 1 calc R
C18 C -0.2771(2) 0.7977(2) 0.10665(17) 0.0265(5) Uani 1 1 d .
H18A H -0.2639 0.7389 0.1764 0.032 Uiso 1 1 calc R
C16 C -0.3140(3) 0.9687(3) -0.09735(18) 0.0346(6) Uani 1 1 d .
H16A H -0.3262 1.0249 -0.1677 0.041 Uiso 1 1 calc R
C17 C -0.2768(2) 0.8273(2) -0.06606(18) 0.0292(5) Uani 1 1 d .
H17A H -0.2637 0.7895 -0.1166 0.035 Uiso 1 1 calc R
O1W O -0.44322(19) 1.28457(17) 0.06798(13) 0.0383(4) Uani 1 1 d .
H1WA H -0.3897 1.3293 0.0699 0.046 Uiso 1 1 d R
H1WB H -0.4969 1.3339 0.0150 0.046 Uiso 1 1 d R
O2W O -0.2339(2) 0.6293(2) 0.48936(15) 0.0485(5) Uani 1 1 d .
H2WA H -0.2500 0.6423 0.4260 0.058 Uiso 1 1 d R
H2WB H -0.2876 0.5848 0.5277 0.058 Uiso 1 1 d R
O3W O 0.7148(2) 0.4191(2) 1.44787(15) 0.0551(6) Uani 1 1 d .
H3WA H 0.6700 0.4389 1.3930 0.066 Uiso 1 1 d R
H3WB H 0.6975 0.3489 1.4947 0.066 Uiso 1 1 d R
O4W O -0.0099(2) 0.7065(2) 0.52940(19) 0.0669(7) Uani 1 1 d .
H4WA H 0.0150 0.6471 0.5897 0.080 Uiso 1 1 d R
H4WB H 0.0029 0.6624 0.4883 0.080 Uiso 1 1 d 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 O2 117.17(7) . 2_567
O1 Co1 O3 91.72(6) . 2_667
O2 Co1 O3 150.47(6) 2_567 2_667
O1 Co1 N1 95.33(7) . .
O2 Co1 N1 90.22(7) 2_567 .
O3 Co1 N1 93.19(7) 2_667 .
O1 Co1 N4 91.71(7) . 2_566
O2 Co1 N4 83.17(7) 2_567 2_566
O3 Co1 N4 90.39(7) 2_667 2_566
N1 Co1 N4 172.00(7) . 2_566
C19 O2 Co1 126.31(14) . 2_567
C23 O3 Co1 97.50(12) . 2_667
O4 C23 O3 119.81(19) . .
O4 C23 C22 122.15(19) . .
O3 C23 C22 117.98(18) . .
C19 O1 Co1 154.56(15) . .
C17 N4 C18 118.5(2) . .
C17 N4 Co1 125.34(15) . 2_566
C18 N4 Co1 115.68(15) . 2_566
C21 C22 C24 118.97(19) . .
C21 C22 C23 119.97(18) . .
C24 C22 C23 120.96(19) . .
C13 N3 C14 126.73(19) . .
C20 C21 C22 121.14(18) . .
C6 N2 C4 125.81(19) . .
O1 C19 O2 124.32(19) . .
O1 C19 C20 118.70(18) . .
O2 C19 C20 116.95(18) . .
C21 C20 C26 119.48(19) . .
C21 C20 C19 119.71(18) . .
C26 C20 C19 120.80(18) . .
C1 N1 C5 117.8(2) . .
C1 N1 Co1 122.52(15) . .
C5 N1 Co1 119.62(15) . .
O7 C13 N3 123.0(2) . .
O7 C13 C11 121.1(2) . .
N3 C13 C11 115.95(19) . .
N1 C5 C4 123.4(2) . .
C15 C14 C18 118.3(2) . .
C15 C14 N3 119.0(2) . .
C18 C14 N3 122.6(2) . .
C20 C26 C25 119.7(2) . .
C9 C8 C7 120.8(2) . .
C24 C25 C26 120.5(2) . .
O5 C6 N2 122.2(2) . .
O5 C6 C7 120.1(2) . .
N2 C6 C7 117.71(19) . .
C5 C4 C3 118.2(2) . .
C5 C4 N2 117.45(19) . .
C3 C4 N2 124.4(2) . .
C16 C15 C14 119.0(2) . .
C1 C2 C3 120.0(2) . .
C11 C10 C9 120.1(2) . .
N1 C1 C2 122.3(2) . .
C25 C24 C22 120.1(2) . .
C7 C12 C11 119.4(2) . .
C12 C7 C8 119.7(2) . .
C12 C7 C6 124.4(2) . .
C8 C7 C6 115.85(19) . .
O6 C9 C8 123.3(2) . .
O6 C9 C10 117.38(19) . .
C8 C9 C10 119.3(2) . .
C10 C11 C12 120.6(2) . .
C10 C11 C13 121.0(2) . .
C12 C11 C13 118.31(19) . .
C2 C3 C4 118.3(2) . .
N4 C18 C14 122.4(2) . .
C17 C16 C15 119.3(2) . .
N4 C17 C16 122.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0045(15) .
Co1 O2 2.0051(15) 2_567
Co1 O3 2.1172(15) 2_667
Co1 N1 2.1519(19) .
Co1 N4 2.1847(19) 2_566
O2 C19 1.256(2) .
O2 Co1 2.0051(15) 2_567
O3 C23 1.280(3) .
O3 Co1 2.1172(15) 2_667
O4 C23 1.244(2) .
O6 C9 1.351(3) .
C23 C22 1.495(3) .
O1 C19 1.254(2) .
N4 C17 1.334(3) .
N4 C18 1.344(3) .
N4 Co1 2.1847(18) 2_566
C22 C21 1.392(3) .
C22 C24 1.392(3) .
O7 C13 1.226(3) .
N3 C13 1.351(3) .
N3 C14 1.415(3) .
C21 C20 1.387(3) .
N2 C6 1.352(3) .
N2 C4 1.414(3) .
C19 C20 1.498(3) .
O5 C6 1.229(3) .
C20 C26 1.390(3) .
N1 C1 1.337(3) .
N1 C5 1.339(3) .
C13 C11 1.503(3) .
C5 C4 1.387(3) .
C14 C15 1.386(3) .
C14 C18 1.394(3) .
C26 C25 1.391(3) .
C8 C9 1.382(3) .
C8 C7 1.396(3) .
C25 C24 1.386(3) .
C6 C7 1.498(3) .
C4 C3 1.388(3) .
C15 C16 1.384(3) .
C2 C1 1.377(3) .
C2 C3 1.381(3) .
C10 C11 1.386(3) .
C10 C9 1.393(3) .
C12 C7 1.389(3) .
C12 C11 1.392(3) .
C16 C17 1.379(3) .
