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_7231147
_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/[\s^2^(Fo^2^)+(0.0367P)^2^+2.1258P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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'