#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:13:10 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041665.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_7041665
loop_
_publ_author_name
'Hao, Shao Yun'
'Hou, Suo Xia'
'Van Hecke, Kristof'
'Cui, Guang Hua'
_publ_section_title
;
 Construction of noninterpenetrating and interpenetrating Co(ii) networks
 with halogenated carboxylate modulated by auxiliary N-donor co-ligands:
 structural diversity, electrochemical and photocatalytic properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1951
_journal_page_last               1964
_journal_paper_doi               10.1039/c6dt04516b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C32 H24 Cl2 Co N4 O4'
_chemical_formula_weight         658.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.617(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7424(7)
_cell_length_b                   16.9341(13)
_cell_length_c                   18.1411(13)
_cell_measurement_reflns_used    2301
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.38
_cell_measurement_theta_min      0.11
_cell_volume                     2959.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0503
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83301
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.547
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.8536
_exptl_absorpt_correction_T_min  0.7986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²+4.3537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5828
_reflns_number_total             7327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04516b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041663--7041668.cif.'
_cod_database_code               7041665
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.72594(4) 0.19466(2) 0.63146(2) 0.03013(11) Uani 1 1 d . .
Cl2 Cl 0.14064(9) 0.44790(5) 0.72136(6) 0.0593(2) Uani 1 1 d . .
Cl1 Cl 0.75793(10) 0.37505(7) 0.84048(6) 0.0672(3) Uani 1 1 d . .
O1 O 0.7156(2) 0.28697(13) 0.70301(13) 0.0481(6) Uani 1 1 d . .
O2 O 0.5084(3) 0.25012(15) 0.65219(14) 0.0537(6) Uani 1 1 d . .
O3 O 0.3619(3) 0.58066(14) 0.89428(13) 0.0517(6) Uani 1 1 d . .
N1 N 0.7088(2) 0.25750(14) 0.53293(13) 0.0335(5) Uani 1 1 d . .
O4 O 0.2853(3) 0.60568(14) 0.77741(14) 0.0568(6) Uani 1 1 d . .
N4 N -0.0640(2) 0.32919(15) 0.14629(14) 0.0371(5) Uani 1 1 d . .
N2 N 0.6272(3) 0.30932(15) 0.42271(13) 0.0366(5) Uani 1 1 d . .
N3 N 0.1597(3) 0.32988(16) 0.19255(15) 0.0431(6) Uani 1 1 d . .
C2 C 0.8077(3) 0.30986(16) 0.51271(16) 0.0325(6) Uani 1 1 d . .
C18 C 0.0089(3) 0.35879(17) 0.09246(18) 0.0385(7) Uani 1 1 d . .
C15 C 0.3152(3) 0.39126(17) 0.29901(16) 0.0338(6) Uani 1 1 d . .
C31 C 0.5856(3) 0.29330(17) 0.69536(17) 0.0389(7) Uani 1 1 d . .
C7 C 0.7574(3) 0.34118(17) 0.44313(16) 0.0350(6) Uani 1 1 d . .
C10 C 0.4353(3) 0.39001(17) 0.35184(15) 0.0348(6) Uani 1 1 d . .
C23 C 0.1507(3) 0.35983(18) 0.12082(19) 0.0419(7) Uani 1 1 d . .
C25 C 0.5218(3) 0.35560(16) 0.73899(16) 0.0361(6) Uani 1 1 d . .
C1 C 0.6034(3) 0.25922(18) 0.47758(16) 0.0357(6) Uani 1 1 d . .
C30 C 0.3823(3) 0.37376(16) 0.71627(17) 0.0374(6) Uani 1 1 d . .
H30 H 0.3314 0.3443 0.6783 0.045 Uiso 1 1 calc R U
C17 C 0.0289(3) 0.31296(18) 0.20532(18) 0.0403(7) Uani 1 1 d . .
C3 C 0.9376(3) 0.33198(19) 0.54913(18) 0.0415(7) Uani 1 1 d . .
H3 H 0.9721 0.3122 0.5961 0.050 Uiso 1 1 calc R U
C14 C 0.2259(3) 0.45537(19) 0.29665(19) 0.0434(7) Uani 1 1 d . .
H14 H 0.1462 0.4564 0.2613 0.052 Uiso 1 1 calc R U
C28 C 0.3918(3) 0.48163(17) 0.80367(17) 0.0390(7) Uani 1 1 d . .
C32 C 0.3404(3) 0.56056(18) 0.82736(18) 0.0407(7) Uani 1 1 d . .
C27 C 0.5269(3) 0.45935(19) 0.83053(18) 0.0436(7) Uani 1 1 d . .
H27 H 0.5760 0.4868 0.8704 0.052 Uiso 1 1 calc R U
C26 C 0.5905(3) 0.39718(18) 0.79932(17) 0.0403(7) Uani 1 1 d . .
C29 C 0.3179(3) 0.43449(17) 0.74883(18) 0.0396(7) Uani 1 1 d . .
C9 C 0.5367(3) 0.32204(19) 0.35163(16) 0.0409(7) Uani 1 1 d . .
H9A H 0.4845 0.2740 0.3384 0.049 Uiso 1 1 calc R U
H9B H 0.5942 0.3318 0.3133 0.049 Uiso 1 1 calc R U
C19 C -0.0374(3) 0.3842(2) 0.0203(2) 0.0477(8) Uani 1 1 d . .
H19 H -0.1312 0.3835 0.0004 0.057 Uiso 1 1 calc R U
C13 C 0.2529(4) 0.51756(19) 0.34567(19) 0.0466(8) Uani 1 1 d . .
H13 H 0.1914 0.5598 0.3440 0.056 Uiso 1 1 calc R U
C16 C 0.2869(3) 0.3223(2) 0.2460(2) 0.0499(9) Uani 1 1 d . .
H16A H 0.3647 0.3165 0.2187 0.060 Uiso 1 1 calc R U
H16B H 0.2813 0.2745 0.2748 0.060 Uiso 1 1 calc R U
C22 C 0.2500(3) 0.3857(2) 0.0795(2) 0.0529(9) Uani 1 1 d . .
H22 H 0.3440 0.3859 0.0987 0.063 Uiso 1 1 calc R U
C6 C 0.8332(4) 0.3940(2) 0.40669(19) 0.0507(8) Uani 1 1 d . .
H6 H 0.7985 0.4148 0.3602 0.061 Uiso 1 1 calc R U
C11 C 0.4629(4) 0.4531(2) 0.39974(19) 0.0564(10) Uani 1 1 d . .
H11 H 0.5436 0.4533 0.4344 0.068 Uiso 1 1 calc R U
C8 C 0.4752(3) 0.2118(2) 0.4748(2) 0.0530(9) Uani 1 1 d . .
H8A H 0.4914 0.1689 0.5097 0.080 Uiso 1 1 calc R U
H8B H 0.4491 0.1911 0.4254 0.080 Uiso 1 1 calc R U
H8C H 0.4018 0.2446 0.4875 0.080 Uiso 1 1 calc R U
C4 C 1.0134(4) 0.3839(2) 0.5135(2) 0.0537(9) Uani 1 1 d . .
H4 H 1.1007 0.3994 0.5368 0.064 Uiso 1 1 calc R U
C24 C 0.0007(4) 0.2792(2) 0.27666(19) 0.0553(9) Uani 1 1 d . .
H24A H -0.0974 0.2800 0.2780 0.083 Uiso 1 1 calc R U
H24B H 0.0476 0.3099 0.3173 0.083 Uiso 1 1 calc R U
H24C H 0.0337 0.2257 0.2810 0.083 Uiso 1 1 calc R U
C20 C 0.0615(4) 0.4105(2) -0.0207(2) 0.0585(9) Uani 1 1 d . .
H20 H 0.0336 0.4284 -0.0691 0.070 Uiso 1 1 calc R U
C12 C 0.3712(4) 0.5164(2) 0.3968(2) 0.0595(10) Uani 1 1 d . .
H12 H 0.3906 0.5583 0.4300 0.071 Uiso 1 1 calc R U
C21 C 0.2021(4) 0.4111(2) 0.0082(3) 0.0625(10) Uani 1 1 d . .
H21 H 0.2655 0.4291 -0.0215 0.075 Uiso 1 1 calc R U
C5 C 0.9628(4) 0.4138(2) 0.4435(2) 0.0598(10) Uani 1 1 d . .
H5 H 1.0179 0.4482 0.4207 0.072 Uiso 1 1 calc R U
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 N4 102.07(10) . 4_666
O1 Co1 N1 98.64(10) . .
N4 Co1 N1 99.43(10) 4_666 .
O1 Co1 O3 140.74(10) . 2_646
N4 Co1 O3 102.05(10) 4_666 2_646
N1 Co1 O3 107.38(9) . 2_646
O1 Co1 O4 91.90(9) . 2_646
N4 Co1 O4 85.96(10) 4_666 2_646
N1 Co1 O4 166.83(9) . 2_646
O3 Co1 O4 59.57(9) 2_646 2_646
O1 Co1 O2 58.14(9) . .
N4 Co1 O2 159.78(9) 4_666 .
N1 Co1 O2 88.56(9) . .
O3 Co1 O2 93.08(9) 2_646 .
O4 Co1 O2 90.33(10) 2_646 .
O1 Co1 C32 117.67(10) . 2_646
N4 Co1 C32 94.54(10) 4_666 2_646
N1 Co1 C32 137.21(10) . 2_646
O3 Co1 C32 29.86(10) 2_646 2_646
O4 Co1 C32 29.71(9) 2_646 2_646
O2 Co1 C32 91.98(9) . 2_646
C31 O1 Co1 98.03(19) . .
C31 O2 Co1 82.15(19) . .
C32 O3 Co1 91.8(2) . 2_656
C1 N1 C2 105.9(2) . .
C1 N1 Co1 128.4(2) . .
C2 N1 Co1 125.73(18) . .
C32 O4 Co1 86.53(19) . 2_656
C17 N4 C18 106.6(2) . .
C17 N4 Co1 127.6(2) . 4_465
C18 N4 Co1 125.61(19) . 4_465
C1 N2 C7 107.5(2) . .
C1 N2 C9 126.3(3) . .
C7 N2 C9 126.0(3) . .
C17 N3 C23 107.9(2) . .
C17 N3 C16 126.3(3) . .
C23 N3 C16 125.7(3) . .
C3 C2 C7 120.1(3) . .
C3 C2 N1 131.4(3) . .
C7 C2 N1 108.5(2) . .
N4 C18 C19 130.5(3) . .
N4 C18 C23 109.1(3) . .
C19 C18 C23 120.4(3) . .
C14 C15 C10 119.3(3) . .
C14 C15 C16 122.1(3) . .
C10 C15 C16 118.6(3) . .
O2 C31 O1 121.7(3) . .
O2 C31 C25 119.0(3) . .
O1 C31 C25 119.3(3) . .
N2 C7 C6 131.2(3) . .
N2 C7 C2 106.3(2) . .
C6 C7 C2 122.6(3) . .
C11 C10 C15 119.0(3) . .
C11 C10 C9 121.6(3) . .
C15 C10 C9 119.2(2) . .
C22 C23 N3 132.4(3) . .
C22 C23 C18 122.5(3) . .
N3 C23 C18 105.1(3) . .
C26 C25 C30 117.1(3) . .
C26 C25 C31 125.6(3) . .
C30 C25 C31 117.4(3) . .
N1 C1 N2 111.9(3) . .
N1 C1 C8 124.6(3) . .
N2 C1 C8 123.5(3) . .
C29 C30 C25 121.5(3) . .
C29 C30 H30 119.2 . .
C25 C30 H30 119.2 . .
N4 C17 N3 111.3(3) . .
N4 C17 C24 126.5(3) . .
N3 C17 C24 122.2(3) . .
C4 C3 C2 117.8(3) . .
C4 C3 H3 121.1 . .
C2 C3 H3 121.1 . .
C13 C14 C15 121.3(3) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C27 C28 C29 117.3(3) . .
C27 C28 C32 118.6(3) . .
C29 C28 C32 123.6(3) . .
O4 C32 O3 122.1(3) . .
O4 C32 C28 117.5(3) . .
O3 C32 C28 120.2(3) . .
O4 C32 Co1 63.76(17) . 2_656
O3 C32 Co1 58.39(16) . 2_656
C28 C32 Co1 175.7(2) . 2_656
C26 C27 C28 121.5(3) . .
C26 C27 H27 119.2 . .
C28 C27 H27 119.2 . .
C27 C26 C25 121.1(3) . .
C27 C26 Cl1 116.0(2) . .
C25 C26 Cl1 122.9(2) . .
C30 C29 C28 120.9(3) . .
C30 C29 Cl2 118.0(2) . .
C28 C29 Cl2 121.1(2) . .
N2 C9 C10 114.6(2) . .
N2 C9 H9A 108.6 . .
C10 C9 H9A 108.6 . .
N2 C9 H9B 108.6 . .
C10 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
C20 C19 C18 117.0(3) . .
C20 C19 H19 121.5 . .
C18 C19 H19 121.5 . .
C12 C13 C14 119.2(3) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
N3 C16 C15 114.2(3) . .
N3 C16 H16A 108.7 . .
C15 C16 H16A 108.7 . .
N3 C16 H16B 108.7 . .
C15 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C21 C22 C23 116.3(3) . .
C21 C22 H22 121.9 . .
C23 C22 H22 121.9 . .
C5 C6 C7 116.1(3) . .
C5 C6 H6 121.9 . .
C7 C6 H6 121.9 . .
C10 C11 C12 120.7(3) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C1 C8 H8A 109.5 . .
C1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3 C4 C5 121.6(3) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C17 C24 H24A 109.5 . .
C17 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C17 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C19 C20 C21 121.9(4) . .
C19 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
C13 C12 C11 120.5(3) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C22 C21 C20 121.9(4) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C6 C5 C4 121.9(3) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.044(2) .
Co1 N4 2.064(2) 4_666
Co1 N1 2.065(2) .
Co1 O3 2.135(2) 2_646
Co1 O4 2.251(2) 2_646
Co1 O2 2.398(2) .
Co1 C32 2.506(3) 2_646
Cl2 C29 1.739(3) .
Cl1 C26 1.730(3) .
O1 C31 1.258(4) .
O2 C31 1.240(4) .
O3 C32 1.248(4) .
O3 Co1 2.135(2) 2_656
N1 C1 1.325(3) .
N1 C2 1.398(4) .
O4 C32 1.244(4) .
O4 Co1 2.251(2) 2_656
N4 C17 1.323(4) .
N4 C18 1.384(4) .
N4 Co1 2.064(2) 4_465
N2 C1 1.354(4) .
N2 C7 1.378(4) .
N2 C9 1.465(3) .
N3 C17 1.359(4) .
N3 C23 1.387(4) .
N3 C16 1.460(4) .
C2 C3 1.389(4) .
C2 C7 1.389(4) .
C18 C19 1.388(5) .
C18 C23 1.400(4) .
C15 C14 1.388(4) .
C15 C10 1.397(4) .
C15 C16 1.512(4) .
C31 C25 1.508(4) .
C7 C6 1.388(4) .
C10 C11 1.377(4) .
C10 C9 1.517(4) .
C23 C22 1.382(5) .
C25 C26 1.386(4) .
C25 C30 1.394(4) .
C1 C8 1.479(4) .
C30 C29 1.382(4) .
C30 H30 0.9300 .
C17 C24 1.478(5) .
C3 C4 1.370(5) .
C3 H3 0.9300 .
C14 C13 1.378(4) .
C14 H14 0.9300 .
C28 C27 1.385(4) .
C28 C29 1.390(4) .
C28 C32 1.512(4) .
C32 Co1 2.506(3) 2_656
C27 C26 1.385(4) .
C27 H27 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C19 C20 1.376(5) .
C19 H19 0.9300 .
C13 C12 1.368(5) .
C13 H13 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C22 C21 1.375(6) .
C22 H22 0.9300 .
C6 C5 1.378(5) .
C6 H6 0.9300 .
C11 C12 1.392(5) .
C11 H11 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C4 C5 1.388(5) .
C4 H4 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C20 C21 1.392(5) .
C20 H20 0.9300 .
C12 H12 0.9300 .
C21 H21 0.9300 .
C5 H5 0.9300 .
