#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/17/7221792.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_7221792
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 H25 Cl0 Co N5 O13'
_chemical_formula_weight         674.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00
_cell_angle_beta                 99.4770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2427(4)
_cell_length_b                   25.0077(14)
_cell_length_c                   15.4019(8)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      1.57
_cell_volume                     2751.6(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0314
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19712
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_correction_T_min  0.8720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.312
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.090
_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     406
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0868P)²+4.6721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                5122
_reflns_number_total             6641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01239b2.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
/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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7221792
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co 0.81731(6) 0.426129(17) 0.17466(3) 0.02172(14) Uani 1 1 d .
O1 O 0.2534(4) 0.45380(11) 0.04153(17) 0.0345(6) Uani 1 1 d .
N1 N 0.8726(4) 0.36532(11) 0.08220(19) 0.0261(6) Uani 1 1 d .
C1 C 0.8376(5) 0.37169(16) -0.0048(2) 0.0322(8) Uani 1 1 d .
H1A H 0.8002 0.4051 -0.0277 0.039 Uiso 1 1 calc R
O1W O 0.9212(4) 0.48589(10) 0.10123(17) 0.0326(6) Uani 1 1 d .
H1WA H 1.0350 0.4944 0.1019 0.039 Uiso 1 1 d R
H1WB H 0.8537 0.5115 0.0776 0.039 Uiso 1 1 d R
O2 O 0.5401(3) 0.44947(9) 0.11854(16) 0.0282(5) Uani 1 1 d .
N2 N 0.9957(5) 0.22149(12) 0.0939(2) 0.0329(7) Uani 1 1 d .
H2B H 0.9981 0.1970 0.0549 0.039 Uiso 1 1 calc R
C2 C 0.8553(6) 0.33020(18) -0.0620(2) 0.0396(9) Uani 1 1 d .
H2A H 0.8316 0.3359 -0.1224 0.048 Uiso 1 1 calc R
O2W O 1.0879(4) 0.41364(12) 0.24392(18) 0.0399(7) Uani 1 1 d .
H2WA H 1.1077 0.4389 0.2811 0.048 Uiso 1 1 d R
H2WB H 1.1932 0.4041 0.2315 0.048 Uiso 1 1 d R
N3 N 1.1998(5) 0.03589(12) 0.00507(19) 0.0290(6) Uani 1 1 d .
H3B H 1.1516 0.0670 -0.0065 0.035 Uiso 1 1 calc R
O3 O 0.4120(4) 0.36042(15) 0.27117(19) 0.0500(8) Uani 1 1 d .
C3 C 0.9082(6) 0.28041(16) -0.0293(2) 0.0338(8) Uani 1 1 d .
H3A H 0.9186 0.2520 -0.0672 0.041 Uiso 1 1 calc R
O3W O 1.0065(9) 0.3206(2) 0.3777(3) 0.112(2) Uani 1 1 d .
H3WA H 0.9977 0.2929 0.3446 0.134 Uiso 1 1 d R
H3WB H 0.9587 0.3465 0.3470 0.134 Uiso 1 1 d R
O4W O 0.9609(19) 0.1452(3) -0.0566(3) 0.231(4) Uani 1 1 d U
O4 O 0.7014(3) 0.36711(9) 0.24323(15) 0.0269(5) Uani 1 1 d .
N4 N 1.3019(4) 0.01830(11) -0.21630(18) 0.0237(6) Uani 1 1 d .
C4 C 0.9458(5) 0.27319(14) 0.0616(2) 0.0266(7) Uani 1 1 d .
N5 N 0.5325(5) 0.24040(14) 0.1822(3) 0.0484(9) Uani 1 1 d .
C5 C 0.9275(5) 0.31708(14) 0.1147(2) 0.0267(7) Uani 1 1 d .
H5A H 0.9544 0.3128 0.1754 0.032 Uiso 1 1 calc R
O5 O 0.5277(10) 0.19395(15) 0.1643(4) 0.123(2) Uani 1 1 d .
C6 C 1.0402(5) 0.20586(14) 0.1791(2) 0.0304(8) Uani 1 1 d .
O6 O 0.5825(7) 0.25586(15) 0.2560(3) 0.0860(15) Uani 1 1 d .
C7 C 1.0693(5) 0.14696(13) 0.1942(2) 0.0264(7) Uani 1 1 d .
O7 O 1.0519(6) 0.23678(11) 0.24108(19) 0.0604(11) Uani 1 1 d .
O8 O 1.0031(4) 0.05597(10) 0.36909(16) 0.0357(6) Uani 1 1 d .
H8B H 0.9921 0.0233 0.3683 0.054 Uiso 1 1 calc R
C8 C 1.1341(5) 0.11299(14) 0.1345(2) 0.0266(7) Uani 1 1 d .
H8A H 1.1641 0.1265 0.0823 0.032 Uiso 1 1 calc R
O9 O 1.2649(4) -0.02617(10) 0.11219(16) 0.0331(6) Uani 1 1 d .
C9 C 1.1540(5) 0.05869(13) 0.1530(2) 0.0233(6) Uani 1 1 d .
C10 C 1.1150(5) 0.03851(13) 0.2325(2) 0.0245(7) Uani 1 1 d .
H10A H 1.1325 0.0024 0.2456 0.029 Uiso 1 1 calc R
C11 C 1.0498(5) 0.07278(14) 0.2919(2) 0.0259(7) Uani 1 1 d .
C12 C 1.2127(5) 0.01905(13) 0.0896(2) 0.0237(6) Uani 1 1 d .
C13 C 1.2561(5) 0.00836(13) -0.0657(2) 0.0242(7) Uani 1 1 d .
C14 C 1.2518(5) 0.03766(13) -0.1429(2) 0.0250(7) Uani 1 1 d .
H14A H 1.2115 0.0730 -0.1433 0.030 Uiso 1 1 calc R
C15 C 1.3577(5) -0.03305(14) -0.2150(2) 0.0271(7) Uani 1 1 d .
H15A H 1.3938 -0.0475 -0.2653 0.033 Uiso 1 1 calc R
C16 C 1.3633(5) -0.06488(14) -0.1419(3) 0.0304(8) Uani 1 1 d .
H16A H 1.4014 -0.1003 -0.1439 0.036 Uiso 1 1 calc R
C17 C 1.3130(5) -0.04490(14) -0.0655(2) 0.0287(7) Uani 1 1 d .
H17A H 1.3169 -0.0662 -0.0158 0.034 Uiso 1 1 calc R
C18 C 0.3950(5) 0.42821(13) 0.0752(2) 0.0237(6) Uani 1 1 d .
C19 C 0.3961(5) 0.36824(14) 0.0622(2) 0.0259(7) Uani 1 1 d .
C20 C 0.3328(5) 0.34830(17) -0.0215(2) 0.0346(8) Uani 1 1 d .
H20A H 0.2824 0.3715 -0.0663 0.042 Uiso 1 1 calc R
C21 C 0.3440(6) 0.29430(18) -0.0389(3) 0.0432(10) Uani 1 1 d .
H21A H 0.3056 0.2815 -0.0958 0.052 Uiso 1 1 calc R
C22 C 0.4118(6) 0.25948(17) 0.0277(3) 0.0423(10) Uani 1 1 d .
H22A H 0.4203 0.2231 0.0163 0.051 Uiso 1 1 calc R
C23 C 0.4670(5) 0.27896(15) 0.1116(3) 0.0327(8) Uani 1 1 d .
C24 C 0.4645(5) 0.33353(13) 0.1310(2) 0.0242(7) Uani 1 1 d .
C25 C 0.5307(5) 0.35512(13) 0.2229(2) 0.0261(7) Uani 1 1 d .
C26 C 1.0275(5) 0.12704(14) 0.2724(2) 0.0294(7) Uani 1 1 d .
H26A H 0.9842 0.1500 0.3121 0.035 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_3
O4 Co1 O1W 177.09(10) .
O4 Co1 O2W 93.32(11) .
O1W Co1 O2W 89.55(12) .
O4 Co1 O2 88.17(10) .
O1W Co1 O2 89.07(10) .
O2W Co1 O2 170.65(10) .
O4 Co1 N1 88.24(10) .
O1W Co1 N1 91.39(11) .
O2W Co1 N1 88.36(11) .
O2 Co1 N1 100.92(10) .
O4 Co1 N4 89.14(10) 4_566
O1W Co1 N4 91.69(11) 4_566
O2W Co1 N4 82.30(10) 4_566
O2 Co1 N4 88.50(10) 4_566
N1 Co1 N4 170.14(11) 4_566
C1 N1 C5 118.6(3) .
C1 N1 Co1 123.6(2) .
C5 N1 Co1 117.5(2) .
N1 C1 C2 122.0(3) .
C18 O2 Co1 138.0(2) .
C6 N2 C4 127.7(3) .
C3 C2 C1 119.8(3) .
C12 N3 C13 127.5(3) .
C2 C3 C4 118.8(3) .
C25 O4 Co1 120.4(2) .
C14 N4 C15 117.2(3) .
C14 N4 Co1 118.3(2) 4_665
C15 N4 Co1 124.2(2) 4_665
C5 C4 C3 117.9(3) .
C5 C4 N2 124.1(3) .
C3 C4 N2 118.0(3) .
O5 N5 O6 121.7(5) .
O5 N5 C23 118.2(5) .
O6 N5 C23 120.0(4) .
N1 C5 C4 122.9(3) .
O7 C6 N2 123.3(3) .
O7 C6 C7 120.7(3) .
N2 C6 C7 116.0(3) .
C26 C7 C8 120.2(3) .
C26 C7 C6 116.3(3) .
C8 C7 C6 123.5(3) .
C7 C8 C9 119.8(3) .
C8 C9 C10 120.3(3) .
C8 C9 C12 122.9(3) .
C10 C9 C12 116.9(3) .
C11 C10 C9 119.6(3) .
O8 C11 C10 123.1(3) .
O8 C11 C26 117.1(3) .
C10 C11 C26 119.8(3) .
O9 C12 N3 121.9(3) .
O9 C12 C9 122.2(3) .
N3 C12 C9 115.9(3) .
C14 C13 C17 118.0(3) .
C14 C13 N3 115.8(3) .
C17 C13 N3 126.1(3) .
N4 C14 C13 124.2(3) .
N4 C15 C16 122.3(3) .
C15 C16 C17 120.8(3) .
C16 C17 C13 117.6(3) .
O1 C18 O2 123.9(3) .
O1 C18 C19 118.4(3) .
O2 C18 C19 117.6(3) .
C20 C19 C24 120.2(3) .
C20 C19 C18 118.1(3) .
C24 C19 C18 121.6(3) .
C21 C20 C19 120.7(4) .
C22 C21 C20 120.0(4) .
C21 C22 C23 119.3(4) .
C22 C23 C24 122.3(4) .
C22 C23 N5 118.0(4) .
C24 C23 N5 119.7(4) .
C19 C24 C23 117.4(3) .
C19 C24 C25 120.4(3) .
C23 C24 C25 122.3(3) .
O3 C25 O4 125.3(3) .
O3 C25 C24 117.1(3) .
O4 C25 C24 117.6(3) .
C7 C26 C11 120.3(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.072(2) .
Co1 O1W 2.088(2) .
Co1 O2W 2.095(3) .
Co1 O2 2.132(2) .
Co1 N1 2.165(3) .
Co1 N4 2.197(3) 4_566
O1 C18 1.247(4) .
N1 C1 1.332(5) .
N1 C5 1.341(4) .
C1 C2 1.380(6) .
O2 C18 1.266(4) .
N2 C6 1.356(5) .
N2 C4 1.411(4) .
C2 C3 1.373(6) .
N3 C12 1.357(4) .
N3 C13 1.406(4) .
O3 C25 1.232(4) .
C3 C4 1.393(5) .
O4 C25 1.261(4) .
N4 C14 1.334(4) .
N4 C15 1.346(4) .
N4 Co1 2.197(3) 4_665
C4 C5 1.388(5) .
N5 O5 1.193(5) .
N5 O6 1.199(6) .
N5 C23 1.473(6) .
C6 O7 1.221(5) .
C6 C7 1.501(5) .
C7 C26 1.382(5) .
C7 C8 1.389(5) .
O8 C11 1.355(4) .
C8 C9 1.390(5) .
O9 C12 1.224(4) .
C9 C10 1.395(5) .
C9 C12 1.501(5) .
C10 C11 1.393(5) .
C11 C26 1.394(5) .
C13 C14 1.392(5) .
C13 C17 1.394(5) .
C15 C16 1.373(5) .
C16 C17 1.381(5) .
C18 C19 1.513(5) .
C19 C20 1.387(5) .
C19 C24 1.396(5) .
C20 C21 1.382(6) .
C21 C22 1.374(7) .
C22 C23 1.377(6) .
C23 C24 1.398(5) .
C24 C25 1.517(5) .
