Metal‒organic frameworks constructed from a tetrahedral silicon-based linker for selective adsorption of methylene blue
Hui, Yuan-Feng; Kang, Chun-Li; Tian, Tao; Dang, Song; Ai, Jing; Liu, Chao; Tian, Hong-Rui; Sun, Zhong-Ming; Gao, Chao-Ying; CrystEngComm 19 (2017) 1564–; doi:10.1039/C6CE02639G

data_7227689
_publ_section_title
;
 Metal--organic frameworks constructed from a tetrahedral silicon-based
 linker for selective adsorption of methylene blue
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1564
_journal_paper_doi               10.1039/C6CE02639G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C40 H29 Co3 N8 O13 Si'
_chemical_formula_sum            'C40 H29 Co3 N8 O16 Si'
_chemical_formula_weight         1082.59
_chemical_name_systematic
;
 ?
;
_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_date             2016-09-04
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2016-09-04 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9339(5)
_cell_length_b                   21.2240(7)
_cell_length_c                   16.2310(6)
_cell_measurement_reflns_used    6127
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      2.340
_cell_volume                     4715.5(3)
_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  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruken APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29563
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.047
_diffrn_reflns_theta_min         1.597
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0504 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.9097.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0456P)^2^+4.7736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7042
_reflns_number_total             9314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02639g2.cif
_cod_data_source_block           Co
_cod_depositor_comments
'Adding full bibliography for 7227687--7227689.cif.'
_cod_database_code               7227689
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_shelx_res_checksum              6700
_shelx_fab_checksum              88573
_olex2_submission_special_instructions 'No special instructions were received'