Rational assembly of functional Co-MOFs via a mixed-ligand strategy: synthesis, structure, topological variation, photodegradation properties and dye adsorption
Fan, Chuanbin; Zong, Ziao; Zhang, Xia; Xu, Cungang; Zhu, Zheng; Meng, Xiangmin; Bi, Shuangyu; Fan, Yuhua; CrystEngComm 20 (2018) 4973–; doi:10.1039/C8CE00868J

data_7231146
_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         'C25 H24 Co N4 O4 S'
_chemical_formula_sum            'C25 H24 Co N4 O4 S'
_chemical_formula_weight         535.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-21
_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                 95.617(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.212(5)
_cell_length_b                   14.092(5)
_cell_length_c                   16.780(6)
_cell_measurement_reflns_used    3204
_cell_measurement_temperature    173
_cell_measurement_theta_max      20.648
_cell_measurement_theta_min      2.213
_cell_volume                     2873.8(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23328
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_min         1.445
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0758 before and 0.0516 after correction. The Ratio of minimum to maximum transmission is 0.8964. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.688
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0966
_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/[\s^2^(Fo^2^)+(0.1546P)^2^+4.9499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2684
_refine_ls_wR_factor_ref         0.3101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3404
_reflns_number_total             5868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00868j2.cif
_cod_data_source_block           mo_20180041-5_0m_sq_s
_cod_depositor_comments
'Adding full bibliography for 7231146--7231149.cif.'
_cod_original_cell_volume        2873.9(18)
_cod_database_code               7231146
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.827
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S3-C8AA
 1.7 with sigma of 0.02
 C13-C14
 1.5 with sigma of 0.02
 S3-C3AA
 1.7 with sigma of 0.02
 C8AA-C10 \\sim C13-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C2AA) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C0AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(S3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C16(0.65) H16(0.65) C15(0.65) H15(0.65) C14(0.65) C19(0.65)
 H19(0.65) C18(0.65) H18(0.65) S1(0.65) S3(0.35) C0AA(0.35) H0AA(0.35)
 C2AA(0.35) H2AA(0.35) C3AA(0.35) C4AA(0.35) H4AA(0.35) C5AA(0.35) H5AA(0.35)
 C13(0.65) H13A(0.65) H13B(0.65) C8AA(0.35) H8AA(0.35) H8AB(0.35)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C25(H25A,H25B), C2(H2A,H2B), C24(H24A,H24B), C13(H13A,H13B),
 C8AA(H8AA,H8AB)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C23(H23), C4(H4), C8(H8), C9(H9), C21(H21), C22(H22),
 C11(H11), C3(H3), C16(H16), C15(H15), C19(H19), C18(H18), C0AA(H0AA),
 C2AA(H2AA), C4AA(H4AA), C5AA(H5AA)
5.c Fitted hexagon refined as free rotating group:
 C0AA(C2AA,C3AA,C4AA,C5AA,C17)
;
_olex2_submission_special_instructions 'No special instructions were received'