#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:37:00 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229142 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/11/7231147.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_7231147
loop_
_publ_author_name
'Fan, Chuanbin'
'Zong, Ziao'
'Zhang, Xia'
'Xu, Cungang'
'Zhu, Zheng'
'Meng, Xiangmin'
'Bi, Shuangyu'
'Fan, Yuhua'
_publ_section_title
;
 Rational assembly of functional Co-MOFs via a mixed-ligand strategy:
 synthesis, structure, topological variation, photodegradation properties
 and dye adsorption
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4973
_journal_paper_doi               10.1039/C8CE00868J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C30 H21 Co N6 O4 S, 3(H2 O)'
_chemical_formula_sum            'C30 H27 Co N6 O7 S'
_chemical_formula_weight         674.56
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-03-11 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.578(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3482(4)
_cell_length_b                   18.4529(7)
_cell_length_c                   14.3356(5)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      3.27
_cell_volume                     2982.22(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_wavelength     0.70932
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.188
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_min         3.060
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.4875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;SADABS;2012
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6834
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0538
_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)+(0.0367P)²+2.1258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5564
_reflns_number_total             6834
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00868j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7231146--7231149.cif.'
_cod_original_cell_volume        2982.19(18)
_cod_database_code               7231147
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8'-C4
 3.2 with sigma of 0.01
 O6-H6A = O6-H6B
 0.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C8')=Sof(H8'A)=Sof(H8'B)=Sof(S1')=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(S1)=FVAR(1)
5.a Riding coordinates:
 O7(H7A,H7B), O6(H6A,H6B)
5.b Free rotating group:
 O5(H5A,H5B)
5.c Secondary CH2 refined with riding coordinates:
 C8'(H8'A,H8'B), C8(H8A,H8B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.25028(3) 0.51995(2) 0.44430(2) 0.03031(10) Uani 1 1 d . . . . .
O1 O 0.28610(17) 0.14775(12) 0.94900(14) 0.0512(5) Uani 1 1 d . . . . .
O2 O 0.19255(16) 0.04330(10) 0.92481(13) 0.0427(4) Uani 1 1 d . . . . .
O3 O -0.34600(19) 0.35850(12) 0.43304(17) 0.0617(6) Uani 1 1 d . . . . .
O4 O -0.18218(17) 0.42412(10) 0.43523(14) 0.0465(5) Uani 1 1 d . . . . .
N1 N 0.3828(3) 0.93853(14) 0.3841(2) 0.0630(8) Uani 1 1 d . . . . .
N2 N 0.28739(18) 0.83868(11) 0.33654(15) 0.0377(5) Uani 1 1 d . . . . .
N3 N 0.57914(16) 0.53362(11) 0.39224(15) 0.0342(5) Uani 1 1 d . . . . .
N4 N 0.41115(16) 0.58734(11) 0.34285(15) 0.0317(4) Uani 1 1 d . . . . .
N5 N -0.00484(16) 0.64721(11) 0.32870(14) 0.0311(4) Uani 1 1 d . . . . .
N6 N -0.15685(17) 0.58421(11) 0.36531(15) 0.0340(5) Uani 1 1 d . . . . .
C1 C 0.2314(2) 0.10356(15) 0.8961(2) 0.0382(6) Uani 1 1 d . . . . .
C2 C 0.2106(2) 0.11576(14) 0.79219(19) 0.0382(6) Uani 1 1 d . . . . .
C3 C 0.1210(2) 0.07905(16) 0.7378(2) 0.0472(7) Uani 1 1 d . . . . .
H3 H 0.0657 0.0529 0.7672 0.057 Uiso 1 1 calc R . . . .
C4 C 0.1120(3) 0.08033(17) 0.6406(2) 0.0517(7) Uani 1 1 d D . . . .
C5 C 0.1954(3) 0.11894(15) 0.5956(2) 0.0441(7) Uani 1 1 d . . . . .
C6 C 0.2800(3) 0.15929(16) 0.6501(2) 0.0500(7) Uani 1 1 d . . . . .
H6 H 0.3326 0.1879 0.6210 0.060 Uiso 1 1 calc R . . . .
C7 C 0.2875(3) 0.15778(16) 0.7470(2) 0.0466(7) Uani 1 1 d . . . . .
H7 H 0.3450 0.1854 0.7822 0.056 Uiso 1 1 calc R . . . .
C9 C -0.0207(2) 0.17368(15) 0.42894(18) 0.0399(6) Uani 1 1 d . . . . .
C10 C -0.1430(3) 0.16754(15) 0.4204(2) 0.0464(7) Uani 1 1 d . . . . .
H10 H -0.1782 0.1220 0.4147 0.056 Uiso 1 1 calc R . . . .
C11 C -0.2133(3) 0.22895(15) 0.4203(2) 0.0434(6) Uani 1 1 d . . . . .
H11 H -0.2954 0.2243 0.4142 0.052 Uiso 1 1 calc R . . . .
C12 C -0.1624(2) 0.29733(14) 0.42925(17) 0.0362(6) Uani 1 1 d . . . . .
C13 C -0.0401(2) 0.30266(14) 0.43696(19) 0.0400(6) Uani 1 1 d . . . . .
H13 H -0.0047 0.3482 0.4419 0.048 Uiso 1 1 calc R . . . .
C14 C 0.0305(2) 0.24165(15) 0.4374(2) 0.0435(6) Uani 1 1 d . . . . .
H14 H 0.1126 0.2463 0.4434 0.052 Uiso 1 1 calc R . . . .
C15 C -0.2377(3) 0.36387(15) 0.43262(18) 0.0410(6) Uani 1 1 d . . . . .
C16 C -0.0406(2) 0.58755(13) 0.37161(18) 0.0326(5) Uani 1 1 d . . . . .
H16 H 0.0103 0.5532 0.4018 0.039 Uiso 1 1 calc R . . . .
C17 C -0.1978(2) 0.64480(16) 0.3150(2) 0.0434(7) Uani 1 1 d . . . . .
H17 H -0.2772 0.6565 0.2988 0.052 Uiso 1 1 calc R . . . .
C18 C -0.1056(2) 0.68420(15) 0.29296(19) 0.0410(6) Uani 1 1 d . . . . .
H18 H -0.1090 0.7278 0.2601 0.049 Uiso 1 1 calc R . . . .
C19 C 0.11502(19) 0.66986(13) 0.32681(16) 0.0297(5) Uani 1 1 d . . . . .
C20 C 0.2030(2) 0.61773(13) 0.32997(17) 0.0304(5) Uani 1 1 d . . . . .
H20 H 0.1842 0.5687 0.3292 0.036 Uiso 1 1 calc R . . . .
C21 C 0.3197(2) 0.64049(13) 0.33437(17) 0.0316(5) Uani 1 1 d . . . . .
C22 C 0.3486(2) 0.71329(14) 0.33265(18) 0.0350(6) Uani 1 1 d . . . . .
H22 H 0.4270 0.7279 0.3324 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2585(2) 0.76396(13) 0.33132(18) 0.0330(5) Uani 1 1 d . . . . .
C24 C 0.1408(2) 0.74294(14) 0.32881(17) 0.0333(5) Uani 1 1 d . . . . .
H24 H 0.0807 0.7773 0.3285 0.040 Uiso 1 1 calc R . . . .
C25 C 0.2229(3) 0.89611(15) 0.2964(2) 0.0440(6) Uani 1 1 d . . . . .
H25 H 0.1521 0.8938 0.2569 0.053 Uiso 1 1 calc R . . . .
C26 C 0.2828(3) 0.95612(16) 0.3259(2) 0.0536(8) Uani 1 1 d . . . . .
H26 H 0.2595 1.0031 0.3091 0.064 Uiso 1 1 calc R . . . .
C27 C 0.3829(3) 0.86772(16) 0.3892(2) 0.0522(8) Uani 1 1 d . . . . .
H27 H 0.4411 0.8407 0.4245 0.063 Uiso 1 1 calc R . . . .
C28 C 0.5164(2) 0.59313(14) 0.39589(19) 0.0360(6) Uani 1 1 d . . . . .
H28 H 0.5415 0.6340 0.4306 0.043 Uiso 1 1 calc R . . . .
C29 C 0.5104(2) 0.48716(14) 0.3337(2) 0.0396(6) Uani 1 1 d . . . . .
H29 H 0.5320 0.4405 0.3180 0.048 Uiso 1 1 calc R . . . .
C30 C 0.4076(2) 0.51963(14) 0.3029(2) 0.0388(6) Uani 1 1 d . . . . .
H30 H 0.3459 0.5001 0.2623 0.047 Uiso 1 1 calc R . . . .
O5 O 0.5433(3) 0.6521(2) 0.1830(2) 0.1017(11) Uani 1 1 d . . . . .
H5A H 0.5179 0.6144 0.1530 0.153 Uiso 1 1 d G . . . .
H5B H 0.5410 0.6879 0.1456 0.153 Uiso 1 1 d G . . . .
O7 O 0.4756(2) 0.24225(12) 0.95914(18) 0.0659(6) Uani 1 1 d . . . . .
H7A H 0.4113 0.2073 0.9417 0.099 Uiso 1 1 d R . . . .
H7B H 0.5337 0.2096 0.9578 0.099 Uiso 1 1 d R . . . .
C8' C 0.046(3) 0.1050(18) 0.4206(8) 0.086(18) Uani 0.225(5) 1 d D U P A 2
H8'A H 0.0481 0.0937 0.3548 0.103 Uiso 0.225(5) 1 calc R . P A 2
H8'B H 0.0055 0.0658 0.4488 0.103 Uiso 0.225(5) 1 calc R . P A 2
C8 C 0.2058(10) 0.1146(8) 0.4887(10) 0.051(4) Uani 0.775(5) 1 d . . P A 1
H8A H 0.2632 0.0776 0.4774 0.061 Uiso 0.775(5) 1 calc R . P A 1
H8B H 0.2346 0.1606 0.4676 0.061 Uiso 0.775(5) 1 calc R . P A 1
S1' S 0.2005(13) 0.1119(9) 0.4794(12) 0.079(5) Uani 0.225(5) 1 d . . P A 2
S1 S 0.0621(2) 0.09319(11) 0.42026(8) 0.0498(5) Uani 0.775(5) 1 d . . P A 1
O6 O 0.4067(3) 0.96807(16) 0.5897(2) 0.0923(9) Uani 1 1 d D . . . .
H6A H 0.3998 0.9647 0.5190 0.139 Uiso 1 1 d DR . . . .
H6B H 0.4824 1.0005 0.5880 0.139 Uiso 1 1 d DR . . . .
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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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
O2 Co1 N3 121.96(8) 2_556 1_455
O2 Co1 N6 105.52(8) 2_556 .
O4 Co1 O2 99.92(8) . 2_556
O4 Co1 N3 117.63(8) . 1_455
O4 Co1 N6 104.98(9) . .
N3 Co1 N6 105.25(8) 1_455 .
C1 O2 Co1 114.11(17) . 2_546
C15 O4 Co1 126.65(18) . .
C27 N1 C26 105.4(3) . .
C25 N2 C23 128.2(2) . .
C27 N2 C23 125.3(2) . .
C27 N2 C25 106.3(2) . .
C28 N3 Co1 126.44(17) . 1_655
C28 N3 C29 105.8(2) . .
C29 N3 Co1 127.04(16) . 1_655
C28 N4 C21 125.8(2) . .
C28 N4 C30 106.8(2) . .
C30 N4 C21 127.3(2) . .
C16 N5 C18 107.1(2) . .
C16 N5 C19 125.9(2) . .
C18 N5 C19 126.9(2) . .
C16 N6 Co1 125.18(17) . .
C16 N6 C17 105.8(2) . .
C17 N6 Co1 126.90(16) . .
O1 C1 O2 122.9(3) . .
O1 C1 C2 121.6(3) . .
O2 C1 C2 115.4(2) . .
C3 C2 C1 120.5(2) . .
C7 C2 C1 121.0(2) . .
C7 C2 C3 118.2(3) . .
C2 C3 C4 121.5(3) . .
C3 C4 C5 119.7(3) . .
C4 C5 C8 124.1(5) . .
C4 C5 S1' 121.3(6) . .
C6 C5 C4 118.5(3) . .
C6 C5 C8 117.3(5) . .
C6 C5 S1' 120.1(6) . .
C7 C6 C5 121.0(3) . .
C6 C7 C2 120.9(3) . .
C10 C9 C8' 116.0(16) . .
C10 C9 S1 117.4(2) . .
C14 C9 C10 119.3(2) . .
C14 C9 C8' 124.5(16) . .
C14 C9 S1 123.2(2) . .
C9 C10 C11 120.3(3) . .
C10 C11 C12 120.7(3) . .
C11 C12 C15 121.0(2) . .
C13 C12 C11 118.4(2) . .
C13 C12 C15 120.6(2) . .
C14 C13 C12 121.2(3) . .
C13 C14 C9 120.1(3) . .
O3 C15 O4 124.0(3) . .
O3 C15 C12 120.4(3) . .
O4 C15 C12 115.7(2) . .
N6 C16 N5 111.1(2) . .
C18 C17 N6 109.7(2) . .
C17 C18 N5 106.3(2) . .
C20 C19 N5 118.8(2) . .
C24 C19 N5 119.1(2) . .
C24 C19 C20 121.9(2) . .
C19 C20 C21 118.3(2) . .
C20 C21 N4 118.7(2) . .
C20 C21 C22 121.4(2) . .
C22 C21 N4 119.9(2) . .
C23 C22 C21 118.7(2) . .
C22 C23 N2 119.4(2) . .
C22 C23 C24 121.3(2) . .
C24 C23 N2 119.3(2) . .
C19 C24 C23 118.3(2) . .
C26 C25 N2 106.2(3) . .
C25 C26 N1 110.5(3) . .
N1 C27 N2 111.6(3) . .
N3 C28 N4 111.2(2) . .
C30 C29 N3 109.5(2) . .
C29 C30 N4 106.7(2) . .
C9 C8' S1' 112(2) . .
C5 C8 S1 111.9(7) . .
C5 S1' C8' 108.5(11) . .
C9 S1 C8 103.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.9630(19) 2_556
Co1 O4 1.9402(18) .
Co1 N3 2.0092(19) 1_455
Co1 N6 2.022(2) .
O1 C1 1.232(3) .
O2 Co1 1.9631(19) 2_546
O2 C1 1.281(3) .
O3 C15 1.234(3) .
O4 C15 1.276(3) .
N1 C26 1.368(4) .
N1 C27 1.309(4) .
N2 C23 1.417(3) .
N2 C25 1.376(3) .
N2 C27 1.358(3) .
N3 Co1 2.0092(19) 1_655
N3 C28 1.313(3) .
N3 C29 1.377(3) .
N4 C21 1.423(3) .
N4 C28 1.344(3) .
N4 C30 1.373(3) .
N5 C16 1.346(3) .
N5 C18 1.379(3) .
N5 C19 1.426(3) .
N6 C16 1.313(3) .
N6 C17 1.382(3) .
C1 C2 1.498(4) .
C2 C3 1.385(4) .
C2 C7 1.383(4) .
C3 C4 1.386(4) .
C4 C5 1.400(4) .
C5 C6 1.383(4) .
C5 C8 1.552(15) .
C5 S1' 1.678(17) .
C6 C7 1.382(4) .
C9 C10 1.384(4) .
C9 C14 1.382(4) .
C9 C8' 1.49(3) .
C9 S1 1.769(3) .
C10 C11 1.385(4) .
C11 C12 1.387(4) .
C12 C13 1.383(4) .
C12 C15 1.500(4) .
C13 C14 1.381(4) .
C17 C18 1.341(4) .
C19 C20 1.383(3) .
C19 C24 1.379(3) .
C20 C21 1.384(3) .
C21 C22 1.384(3) .
C22 C23 1.384(3) .
C23 C24 1.387(3) .
C25 C26 1.342(4) .
C29 C30 1.340(3) .
C8' S1' 1.86(4) .
C8 S1 1.848(11) .
