Syntheses, structural diversity, and photocatalytic-degradation properties for methylene blue of Co(ii) and Ni(ii) MOFs based on terephthalic acid and different imidazole bridging ligands
Cui, Lian-sheng; Meng, Xiang-min; Li, Yong-gang; Huang, Ke-rui; Li, Yuan-cheng; Long, Jin-qiao; Yao, Peng-fei; CrystEngComm 21 (2019) 3798–; doi:10.1039/C9CE00433E

data_7232815
_publ_section_title
;
 Syntheses, structural diversity, and photocatalytic-degradation
 properties for methylene blue of Co(ii) and Ni(ii) MOFs based on
 terephthalic acid and different imidazole bridging ligands
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3798
_journal_paper_doi               10.1039/C9CE00433E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C70 H54 N12 Ni2 O10, 2(H2 O)'
_chemical_formula_sum            'C70 H58 N12 Ni2 O12'
_chemical_formula_weight         1376.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-04-03
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2018-04-04 deposited with the CCDC.    2019-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                66.107(5)
_cell_angle_beta                 78.733(6)
_cell_angle_gamma                82.276(6)
_cell_formula_units_Z            1
_cell_length_a                   10.7442(17)
_cell_length_b                   12.3398(19)
_cell_length_c                   12.8388(18)
_cell_measurement_reflns_used    15334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      1.76
_cell_volume                     1523.4(4)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15334
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.7927
_exptl_absorpt_correction_T_min  0.7586
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                2876
_reflns_number_total             4670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00433e2.cif
_cod_data_source_block           21
_cod_depositor_comments
'Adding full bibliography for 7232814--7232819.cif.'
_cod_database_code               7232815